Fuzz introspector
For issues and ideas: https://github.com/ossf/fuzz-introspector/issues

Fuzzer details

Fuzzer: rdkit/Code/Fuzz/mol_data_stream_to_mol_fuzzer.cc

Call tree

The calltree shows the control flow of the fuzzer. This is overlaid with coverage information to display how much of the potential code a fuzzer can reach is in fact covered at runtime. In the following there is a link to a detailed calltree visualisation as well as a bitmap showing a high-level view of the calltree. For further information about these topics please see the glossary for full calltree and calltree overview

Call tree overview bitmap:

The project has no code coverage. Will not display blockers as blockers depend on code coverage.

Fuzzer: rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc

Call tree

The calltree shows the control flow of the fuzzer. This is overlaid with coverage information to display how much of the potential code a fuzzer can reach is in fact covered at runtime. In the following there is a link to a detailed calltree visualisation as well as a bitmap showing a high-level view of the calltree. For further information about these topics please see the glossary for full calltree and calltree overview

Call tree overview bitmap:

The project has no code coverage. Will not display blockers as blockers depend on code coverage.

Fuzzer: rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc

Call tree

The calltree shows the control flow of the fuzzer. This is overlaid with coverage information to display how much of the potential code a fuzzer can reach is in fact covered at runtime. In the following there is a link to a detailed calltree visualisation as well as a bitmap showing a high-level view of the calltree. For further information about these topics please see the glossary for full calltree and calltree overview

Call tree overview bitmap:

The project has no code coverage. Will not display blockers as blockers depend on code coverage.

Files and Directories in report

This section shows which files and directories are considered in this report. The main reason for showing this is fuzz introspector may include more code in the reasoning than is desired. This section helps identify if too many files/directories are included, e.g. third party code, which may be irrelevant for the threat model. In the event too much is included, fuzz introspector supports a configuration file that can exclude data from the report. See the following link for more information on how to create a config file: link

Files in report

Source file Reached by Covered by
/src/eigen/bench/btl/actions/action_aat_product.hh [] []
/src/rdkit/Code/GraphMol/Fingerprints/TopologicalTorsionGenerator.h [] []
/src/rdkit/Code/ForceField/UFF/TorsionAngle.h [] []
/src/rdkit/Code/GraphMol/Wrap/StereoGroup.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalButinaCluster.cpp [] []
/src/eigen/test/metis_support.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule5.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionMapper.h [] []
/src/rdkit/Code/GraphMol/SubstanceGroup.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/bench/btl/libs/blaze/blaze_interface.hh [] []
/src/rdkit/Code/Numerics/Optimizer/testOptimizer.cpp [] []
/src/rdkit/Code/Catalogs/CatalogEntry.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/product_small.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.h [] []
/src/rdkit/Code/GraphMol/StructChecker/AtomSymbolMatch.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/ComplexEigenSolver.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFTJS.h [] []
/src/rdkit/Code/GraphMol/Descriptors/testEEM.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/Tensor.h [] []
/src/eigen/test/product_syrk.cpp [] []
/src/eigen/Eigen/src/Core/Product.h [] []
/src/rdkit/Code/Geometry/Wrap/Point.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionUtils.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/External/CoordGen/test.cpp [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/BasicPreconditioners.h [] []
/src/rdkit/External/AvalonTools/test1.cpp [] []
/src/rdkit/Code/Demos/RDKit/Draw/qtDemo/qtdraw_demo.cc [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteLUT.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/testCrystalFF.cpp [] []
/src/rdkit/Code/ChemicalFeatures/ChemicalFeature.h [] []
/src/eigen/blas/f2c/chpmv.c [] []
/src/eigen/test/product_selfadjoint.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseMap.h [] []
/src/rdkit/Code/ForceField/AngleConstraint.h [] []
/src/eigen/Eigen/src/QR/CompleteOrthogonalDecomposition.h [] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/BiCGSTABL.h [] []
/src/eigen/unsupported/Eigen/src/BVH/KdBVH.h [] []
/src/rdkit/Code/GraphMol/FMCS/FMCS.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/MHFP.h [] []
/src/rdkit/Code/GraphMol/Wrap/MultithreadedMolSupplier.h [] []
/src/rdkit/Code/GraphMol/TautomerQuery/Wrap/rdTautomerQuery.cpp [] []
/src/eigen/test/qtvector.cpp [] []
/src/rdkit/Code/GraphMol/WedgeBonds.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/fft_test_shared.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MultithreadedMolSupplier.cpp [] []
/src/rdkit/Code/GraphMol/MolInterchange/Parser.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_reduction.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorExpr.h [] []
/src/rdkit/Code/GraphMol/Bond.h [] []
/src/eigen/Eigen/src/Core/arch/SVE/PacketMath.h [] []
/src/eigen/Eigen/src/Geometry/Umeyama.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.cpp [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/LeastSquareConjugateGradient.h [] []
/src/rdkit/External/GA/util/RandomUtil.h [] []
/src/eigen/test/svd_common.h [] []
/src/eigen/test/array_replicate.cpp [] []
/src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LevenbergMarquardt.h [] []
/src/eigen/bench/btl/libs/BLAS/blas_interface_impl.hh [] []
/src/eigen/Eigen/src/Core/products/SelfadjointRank2Update.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/MolStandardize.h [] []
/src/rdkit/Code/RDBoost/PySequenceHolder.h [] []
/src/rdkit/Code/GraphMol/ScaffoldNetwork/Wrap/rdScaffoldNetwork.cpp [] []
/src/eigen/Eigen/src/Core/products/GeneralMatrixVector.h [] []
/src/eigen/Eigen/src/Geometry/RotationBase.h [] []
/src/eigen/unsupported/test/cxx11_tensor_block_access.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/testSquiggleDoubleBonds.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/MQN.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp [] []
/src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h [] []
/src/rdkit/Code/GraphMol/Descriptors/Property.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/SmilesWriter.cpp [] []
/src/eigen/test/geo_parametrizedline.cpp [] []
/src/eigen/bench/spbench/spbenchsolver.h [] []
/src/rdkit/Code/DataStructs/testMultiFPB.cpp [] []
/src/rdkit/Code/GraphMol/Basement/FeatTrees/FeatTree.cpp [] []
/src/eigen/Eigen/src/Core/Block.h [] []
/src/eigen/Eigen/src/Geometry/Translation.h [] []
/src/eigen/bench/quat_slerp.cpp [] []
/src/rdkit/External/pubchem_shape/PubChemShape.hpp [] []
/src/rdkit/Code/GraphMol/Trajectory/Snapshot.h [] []
/src/eigen/unsupported/test/cxx11_tensor_of_complex.cpp [] []
/src/rdkit/Contrib/PBF/PBFRDKit.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/RDKitFPGenerator.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Edge.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/Builder.h [] []
/src/eigen/test/umeyama.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/EulerAngles.cpp [] []
/src/eigen/Eigen/src/Core/BandMatrix.h [] []
/src/rdkit/Code/Demos/boost/EBV_err/classC.h [] []
/src/eigen/Eigen/src/Core/arch/NEON/GeneralBlockPanelKernel.h [] []
/src/rdkit/Code/RDGeneral/LocaleSwitcher.cpp [] []
/src/eigen/test/product_mmtr.cpp [] []
/src/rdkit/External/GA/util/Util.h [] []
/src/rdkit/Code/GraphMol/Wrap/PDBWriter.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp [] []
/src/eigen/test/inverse.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/Wrap/FragCatParams.cpp [] []
/src/eigen/Eigen/src/Core/util/Macros.h [] []
/src/rdkit/Code/Numerics/Conrec.h [] []
/src/eigen/test/product_extra.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/DepictUtils.h [] []
/src/eigen/test/integer_types.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp [] []
/src/rdkit/Code/GraphMol/MarvinParse/MarvinWriter.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/macromols_catch.cpp [] []
/src/eigen/test/random_without_cast_overflow.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/DataStructs/DiscreteDistMat.cpp [] []
/src/eigen/Eigen/src/CholmodSupport/CholmodSupport.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorReductionSycl.h [] []
/src/eigen/test/special_numbers.cpp [] []
/src/rdkit/Code/GraphMol/MMPA/MMPA.cpp [] []
/src/eigen/blas/level2_impl.h [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/ChemicalFeatureUtils.cpp [] []
/src/eigen/Eigen/src/Core/Replicate.h [] []
/src/rdkit/Code/RDGeneral/LocaleSwitcher.h [] []
/src/eigen/test/geo_transformations.cpp [] []
/src/eigen/test/smallvectors.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/Bond.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/CwiseTernaryOp.h [] []
/src/rdkit/Code/Demos/boost/overloads/overloads.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/Wrap/structchecker.cpp [] []
/src/eigen/Eigen/src/Core/util/MaxSizeVector.h [] []
/src/eigen/Eigen/src/Core/arch/MSA/MathFunctions.h [] []
/src/eigen/test/upperbidiagonalization.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h [] []
/src/eigen/test/product_trmm.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Pipeline.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionThreadPool.h [] []
/src/rdkit/External/GA/ga/IntegerStringChromosomePolicy.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/testCharge.cpp [] []
/src/eigen/demos/opengl/camera.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_ref.cpp [] []
/src/eigen/Eigen/src/Core/util/MoreMeta.h [] []
/src/eigen/unsupported/test/matrix_square_root.cpp [] []
/src/eigen/Eigen/src/misc/Image.h [] []
/src/eigen/Eigen/src/Core/DenseStorage.h [] []
/src/rdkit/Code/DataStructs/DiscreteValueVect.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] []
/src/eigen/test/random_matrix_helper.h [] []
/src/rdkit/Code/GraphMol/FileParsers/CDXMLParser.h [] []
/src/rdkit/Code/GraphMol/Wrap/ContextManagers.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DHelpers.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorPatch.h [] []
/src/rdkit/External/FreeSASA/freesasa2.c [] []
/src/rdkit/Code/GraphMol/MolStandardize/testPipeline.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorReductionGpu.h [] []
/src/rdkit/Code/GraphMol/StructChecker/Stereo.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/EnumerationStrategyBase.h [] []
/src/eigen/test/symbolic_index.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/MolData3Ddescriptors.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SearchResults.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/QT4SelectItems.cc [] []
/src/eigen/Eigen/src/Core/products/Parallelizer.h [] []
/src/eigen/Eigen/src/ThreadPool/RunQueue.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MaeWriter.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/Composition2N.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Cholesky/LLT_LAPACKE.h [] []
/src/eigen/demos/opengl/icosphere.cpp [] []
/src/eigen/lapack/second_INT_CPU_TIME.cpp [] []
/src/eigen/Eigen/src/Core/functors/BinaryFunctors.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/RandomSample.h [] []
/src/rdkit/Code/GraphMol/Substruct/vf2.hpp [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/LevenbergMarquardt.h [] []
/src/eigen/blas/f2c/srotmg.c [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupInternals.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/MonomerInfo.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_trace.cpp [] []
/src/eigen/bench/sparse_setter.cpp [] []
/src/rdkit/Code/DataStructs/SparseIntVect.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/cxx11_tensor_roll.cpp [] []
/src/rdkit/Code/DistGeom/TriangleSmooth.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorMeta.h [] []
/src/rdkit/Code/GraphMol/FMCS/SubstructMatchCustom.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorDevice.h [] []
/src/rdkit/Code/ForceField/UFF/TorsionAngle.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MolFileStereochem.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorBlock.h [] []
/src/eigen/blas/f2c/ssbmv.c [] []
/src/rdkit/External/AvalonTools/Wrap/pyAvalonTools.cpp [] []
/src/rdkit/Code/GraphMol/Substruct/SubstructUtils.cpp [] []
/src/rdkit/Code/GraphMol/ShapeHelpers/ShapeUtils.cpp [] []
/src/eigen/bench/benchEigenSolver.cpp [] []
/src/eigen/bench/sparse_randomsetter.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/CIPMol.cpp [] []
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/Wrap/rdEnumerateStereoisomers.cpp [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/arch/GPU/SpecialFunctions.h [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h [] []
/src/eigen/unsupported/Eigen/src/BVH/BVAlgorithms.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecomp.h [] []
/src/eigen/test/lu.cpp [] []
/src/eigen/Eigen/src/Core/util/Memory.h [] []
/src/rdkit/External/FreeSASA/RDFreeSASA.cpp [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/SolveWithGuess.h [] []
/src/rdkit/Code/GraphMol/Kekulize.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule5New.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragCatalogEntry.cpp [] []
/src/rdkit/Code/GraphMol/Subgraphs/test1.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseBlock.h [] []
/src/eigen/Eigen/src/Core/Redux.h [] []
/src/rdkit/Code/GraphMol/MolProps.cpp [] []
/src/rdkit/External/GA/ga/StringChromosome.cpp [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/MolChemicalFeatureFactory.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/FFConvenience.h [] []
/src/rdkit/Code/GraphMol/Basement/FeatTrees/FeatTreeUtils.cpp [] []
/src/rdkit/Code/GraphMol/MolPickler.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/NumericalDiff.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_volume_patch_sycl.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawText.h [] []
/src/rdkit/Code/RDGeneral/Invariant.cpp [] []
/src/rdkit/Code/GraphMol/PartialCharges/Wrap/rdPartialCharges.cpp [] []
/src/rdkit/Code/ForceField/UFF/Params.cpp [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterCatalog.h [] []
/src/eigen/Eigen/src/Core/util/ReshapedHelper.h [] []
/src/rdkit/Code/DataStructs/Wrap/DiscreteValueVect.cpp [] []
/src/eigen/test/io.cpp [] []
/src/eigen/test/real_qz.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/WHIM.cpp [] []
/src/eigen/demos/opengl/icosphere.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rules.h [] []
/src/eigen/unsupported/Eigen/src/NumericalDiff/NumericalDiff.h [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_copy_to_ucol.h [] []
/src/eigen/bench/btl/actions/action_hessenberg.hh [] []
/src/eigen/unsupported/test/alignedvector3.cpp [] []
/src/eigen/bench/tensors/tensor_contract_sycl_bench.cc [] []
/src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp [] []
/src/eigen/Eigen/src/Core/NumTraits.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LMcovar.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorEvaluator.h [] []
/src/rdkit/Code/JavaWrappers/MorganFingerprints.h [] []
/src/eigen/failtest/sparse_ref_5.cpp [] []
/src/eigen/test/threads_eventcount.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseFuzzy.h [] []
/src/eigen/test/accelerate_support.cpp [] []
/src/eigen/unsupported/Eigen/src/SparseExtra/MarketIO.h [] []
/src/eigen/Eigen/src/Core/RandomImpl.h [] []
/src/eigen/Eigen/src/SparseCore/SparseSolverBase.h [] []
/src/eigen/unsupported/test/cxx11_tensor_index_list.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/UFF.h [] []
/src/eigen/test/triangular.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_fixed_size.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Fragment.h [] []
/src/eigen/Eigen/src/Core/MathFunctions.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/util/XprHelper.h [] []
/src/rdkit/Code/GraphMol/FileParsers/testAtropisomers.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.h [] []
/src/rdkit/Code/ForceField/UFF/Params.h [] []
/src/eigen/unsupported/test/special_packetmath.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/MorganFingerprints.cpp [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp [] []
/src/rdkit/Code/DataStructs/Utils.cpp [] []
/src/eigen/Eigen/src/AccelerateSupport/AccelerateSupport.h [] []
/src/eigen/unsupported/test/dgmres.cpp [] []
/src/rdkit/Code/ForceField/DistanceConstraints.h [] []
/src/rdkit/Code/ForceField/TorsionConstraint.cpp [] []
/src/rdkit/Code/RDBoost/Wrap.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/StructChecker/Stereo.h [] []
/src/rdkit/Code/MinimalLib/cffiwrapper.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/StructChecker.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleContribs.h [] []
/src/eigen/Eigen/src/SparseCore/SparsePermutation.h [] []
/src/eigen/blas/f2c/ctbmv.c [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Pipeline.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorBase.h [] []
/src/eigen/unsupported/test/cxx11_tensor_uint128.cpp [] []
/src/eigen/bench/benchFFT.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorPadding.h [] []
/src/rdkit/Code/GraphMol/Descriptors/GETAWAY.cpp [] []
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/EnumerateStereoisomers.h [] []
/src/rdkit/Code/GraphMol/hanoitest.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawAnnotation.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogParams.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseColEtree.h [] []
/src/rdkit/Code/GraphMol/Substruct/catch_tests.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/MolSurf.cpp [] []
/src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h [] []
/src/rdkit/Code/DataStructs/Wrap/DataStructs.cpp [] []
/src/eigen/Eigen/src/SVD/BDCSVD_LAPACKE.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawShape.h [] []
/src/eigen/Eigen/src/Eigenvalues/GeneralizedSelfAdjointEigenSolver.h [] []
/src/rdkit/Code/GraphMol/FileParsers/test1.cpp [] []
/src/rdkit/Code/GraphMol/ChemTransforms/MolFragmenterJSONParser.cpp [] []
/src/rdkit/Code/GraphMol/MolAlign/O3AAlignMolecules.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupScore.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/Builder.h [] []
/src/rdkit/Code/SimDivPickers/LeaderPicker.h [] []
/src/eigen/unsupported/test/matrix_power.cpp [] []
/src/eigen/Eigen/src/Core/ArrayBase.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Reaction.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/ProximityBonds.cpp [] []
/src/eigen/test/dontalign.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorStriding.h [] []
/src/rdkit/Code/DistGeom/DistGeomUtils.h [] []
/src/eigen/test/schur_complex.cpp [] []
/src/eigen/test/jacobisvd.cpp [] []
/src/eigen/test/cholesky.cpp [] []
/src/rdkit/Code/GraphMol/Conformer.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/visitor.cpp [] []
/src/eigen/doc/examples/class_VectorBlock.cpp [] []
/src/eigen/Eigen/src/SparseQR/SparseQR.h [] []
/src/eigen/test/incomplete_cholesky.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SearchResults.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp [] []
/src/eigen/unsupported/test/openglsupport.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/PartialCharges/GasteigerParams.h [] []
/src/rdkit/Code/RDGeneral/types.cpp [] []
/src/eigen/Eigen/src/Core/arch/NEON/MathFunctions.h [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/rdMolChemicalFeatures.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/FileWriters.h [] []
/src/eigen/Eigen/src/QR/ColPivHouseholderQR.h [] []
/src/rdkit/Code/RDBoost/Wrap/RDBase.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixSquareRoot.h [] []
/src/eigen/bench/perf_monitoring/llt.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/DebugTrace.h [] []
/src/rdkit/Code/GraphMol/FileParsers/SmilesWriter.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/rascal_search_catch_tests.cpp [] []
/src/eigen/bench/perf_monitoring/trmv_lo.cpp [] []
/src/eigen/unsupported/Eigen/src/MatrixFunctions/StemFunction.h [] []
/src/rdkit/Code/GraphMol/Descriptors/Property.h [] []
/src/eigen/demos/opengl/trackball.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_builtins_sycl.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/ReCharge.cpp [] []
/src/eigen/failtest/block_nonconst_ctor_on_const_xpr_2.cpp [] []
/src/eigen/bench/btl/libs/gmm/gmm_LU_solve_interface.hh [] []
/src/eigen/unsupported/test/cxx11_tensor_chipping_sycl.cpp [] []
/src/rdkit/Code/GraphMol/test_fixtures.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.h [] []
/src/eigen/Eigen/src/ThreadPool/ThreadPoolInterface.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawText.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/TransformCatalog/TransformCatalogEntry.cpp [] []
/src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LMonestep.h [] []
/src/rdkit/Code/RDGeneral/testConcurrentQueue.cpp [] []
/src/rdkit/Code/GraphMol/ReducedGraphs/Wrap/rdReducedGraphs.cpp [] []
/src/eigen/bench/perf_monitoring/lazy_gemm.cpp [] []
/src/rdkit/Code/GraphMol/RingInfo.h [] []
/src/rdkit/Code/GraphMol/MolInteractionFields/Wrap/rdMIF.cpp [] []
/src/eigen/Eigen/src/Core/Reshaped.h [] []
/src/rdkit/Code/DataStructs/testFPB.cpp [] []
/src/rdkit/Code/Geometry/point.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/RDGeneral/testRDValue.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/test.cpp [] []
/src/eigen/Eigen/src/Core/arch/AltiVec/PacketMath.h [] []
/src/eigen/Eigen/src/Core/arch/AltiVec/TypeCasting.h [] []
/src/rdkit/Code/ForceField/MMFF/Params.h [] []
/src/eigen/doc/snippets/Slicing_custom_padding_cxx11.cpp [] []
/src/rdkit/Code/ML/InfoTheory/InfoBitRanker.h [] []
/src/eigen/test/corners.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/Trajectory.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/Data3Ddescriptors.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_morphing_sycl.cpp [] []
/src/eigen/unsupported/doc/examples/FFT.cpp [] []
/src/eigen/bench/analyze-blocking-sizes.cpp [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/IterativeSolverBase.h [] []
/src/rdkit/Code/GraphMol/FMCS/SeedSet.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/RDGeneral/utils.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorStorage.h [] []
/src/eigen/blas/double.cpp [] []
/src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MolSGroupParsing.h [] []
/src/rdkit/Code/ForceField/UFF/Inversion.h [] []
/src/eigen/bench/btl/libs/gmm/gmm_interface.hh [] []
/src/eigen/bench/btl/actions/action_axpy.hh [] []
/src/eigen/Eigen/src/Core/products/SelfadjointMatrixVector.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DDetails.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/MolSGroupParsing.cpp [] []
/src/eigen/test/packet_segment.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseRedux.h [] []
/src/eigen/Eigen/src/Core/ArithmeticSequence.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/Wrap/rdSynthonSpaceSearch.cpp [] []
/src/rdkit/Code/ForceField/TorsionConstraint.h [] []
/src/eigen/Eigen/src/SparseCore/SparseSparseProductWithPruning.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorDeviceSycl.h [] []
/src/eigen/Eigen/src/StlSupport/details.h [] []
/src/rdkit/Code/GraphMol/Descriptors/RDF.cpp [] []
/src/eigen/test/gpu_common.h [] []
/src/rdkit/Code/GraphMol/ChemTransforms/MolFragmenter.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/SmilesParse/SmartsWrite.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogParams.h [] []
/src/eigen/Eigen/src/SparseCore/SparseAssign.h [] []
/src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h [] []
/src/rdkit/Code/GraphMol/FileParsers/PDBParser.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Normalize.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/AtropisomerBond.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseDenseProduct.h [] []
/src/rdkit/Code/GraphMol/Wrap/substructmethods.h [] []
/src/eigen/Eigen/src/Eigenvalues/Tridiagonalization.h [] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalResult.h [] []
/src/rdkit/External/INCHI-API/inchi.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/indexed_view.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionFingerprints.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/CIPLabeler/Sort.cpp [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsHalf.h [] []
/src/eigen/test/initializer_list_construction.cpp [] []
/src/eigen/Eigen/src/Core/GenericPacketMath.h [] []
/src/rdkit/Code/DistGeom/DistViolationContribs.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorDeviceThreadPool.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/ChemReactions/catch_tests.cpp [] []
/src/eigen/Eigen/src/LU/Determinant.h [] []
/src/rdkit/Code/RDGeneral/Invariant.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorDimensionList.h [] []
/src/eigen/Eigen/src/SVD/BDCSVD.h [] []
/src/rdkit/Code/RDGeneral/RDValue-taggedunion.h [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeature.h [] []
/src/rdkit/Code/GraphMol/Descriptors/Data3Ddescriptors.h [] []
/src/rdkit/Code/GraphMol/Wrap/Queries.cpp [] []
/src/eigen/Eigen/src/LU/PartialPivLU_LAPACKE.h [] []
/src/rdkit/Code/GraphMol/FMCS/testFMCS_Unit.cpp [] []
/src/eigen/test/array_reverse.cpp [] []
/src/eigen/Eigen/src/Core/Array.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/CartesianProduct.h [] []
/src/eigen/test/incomplete_LUT.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorScan.h [] []
/src/rdkit/Code/PgSQL/rdkit/rdkit_io.c [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragFPGenerator.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorUInt128.h [] []
/src/eigen/unsupported/test/cxx11_tensor_layout_swap.cpp [] []
/src/rdkit/External/GA/util/RandomUtil.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/DenseCoeffsBase.h [] []
/src/rdkit/Code/GraphMol/Wrap/TDTMolSupplier.cpp [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeature.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseSelfAdjointView.h [] []
/src/eigen/unsupported/test/cxx11_tensor_patch_sycl.cpp [] []
/src/eigen/Eigen/src/Core/MapBase.h [] []
/src/rdkit/Code/GraphMol/Descriptors/EEM.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/AtomTyper.cpp [] []
/src/eigen/test/sparse_solver.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MolWriters.h [] []
/src/rdkit/Code/GraphMol/FileParsers/SDMolSupplier.cpp [] []
/src/eigen/Eigen/src/Core/VectorBlock.h [] []
/src/eigen/Eigen/src/Core/products/TriangularSolverMatrix.h [] []
/src/eigen/Eigen/src/QR/FullPivHouseholderQR.h [] []
/src/rdkit/Code/ForceField/UFF/AngleBend.cpp [] []
/src/rdkit/Code/PgSQL/rdkit/guc.c ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/BondIterators.h [] []
/src/eigen/unsupported/Eigen/src/SparseExtra/RandomSetter.h [] []
/src/eigen/Eigen/src/Core/CwiseNullaryOp.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/bench/btl/data/smooth.cxx [] []
/src/rdkit/Code/GraphMol/MolAlign/AlignMolecules.h [] []
/src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp [] []
/src/rdkit/Code/Numerics/Alignment/testAlignment.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/PMI.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Charge.h [] []
/src/rdkit/Code/GraphMol/TautomerQuery/TautomerQuery.h [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/rwupdt.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/Metal.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/MaeWriter.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_assign.cpp [] []
/src/rdkit/Code/GraphMol/RWMol.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/Wrap/SDMolSupplier.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_const.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Validate.h [] []
/src/eigen/unsupported/test/cxx11_tensor_shuffling_sycl.cpp [] []
/src/rdkit/Code/DataStructs/FPBReader.h [] []
/src/rdkit/Code/RDGeneral/testDict.cpp [] []
/src/rdkit/Code/Query/NullQueryAlgebra.h [] []
/src/rdkit/Code/GraphMol/StructChecker/Tautomer.h [] []
/src/rdkit/Code/GraphMol/ChemTransforms/ChemTransforms.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/CMLWriter.cpp [] []
/src/rdkit/Code/ForceField/PositionConstraint.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorIntDiv.h [] []
/src/rdkit/Code/DataStructs/base64.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/catch_rgd.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Wrap/rdMolDraw2DQt.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/AtomSymbol.cpp [] []
/src/eigen/test/reshape.cpp [] []
/src/eigen/Eigen/src/Householder/HouseholderSequence.h [] []
/src/eigen/doc/examples/make_circulant2.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorConvolution.h [] []
/src/eigen/unsupported/test/cxx11_tensor_mixed_indices.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Descriptor.h [] []
/src/rdkit/Code/MinimalLib/jswrapper.cpp [] []
/src/eigen/bench/btl/generic_bench/timers/portable_timer.hh [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompParams.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContraction.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/Configuration.h [] []
/src/rdkit/Code/GraphMol/MolInterchange/MolInterchange.h [] []
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/XQMol.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/Configuration.cpp [] []
/src/eigen/bench/btl/libs/tensors/tensor_interface.hh [] []
/src/rdkit/External/GA/ga/Chromosome.h [] []
/src/rdkit/Code/SimDivPickers/DistPicker.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/fingerprint_search_catch_tests.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/Crippen.h [] []
/src/eigen/Eigen/src/Core/functors/AssignmentFunctors.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFTSVG.h [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/MolBundle.cpp [] []
/src/eigen/Eigen/src/Core/Inverse.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/testTautomer.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/LONG_TEST_mces_catch.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalCluster.cpp [] []
/src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/Fingerprints.cpp [] []
/src/rdkit/Code/GraphMol/test-valgrind.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/AtomSymbol.h [] []
/src/eigen/Eigen/src/Core/ArrayWrapper.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp [] []
/src/rdkit/Code/GraphMol/ROMol.h [] []
/src/eigen/test/selfadjoint.cpp [] []
/src/rdkit/Code/GraphMol/MolEnumerator/PositionVariation.cpp [] []
/src/eigen/Eigen/src/Core/Reverse.h [] []
/src/rdkit/Code/GraphMol/Wrap/rdchem.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseCompressedBase.h [] []
/src/eigen/Eigen/src/Core/DenseBase.h [] []
/src/eigen/Eigen/src/Core/CwiseUnaryOp.h [] []
/src/eigen/Eigen/src/Core/NestByValue.h [] []
/src/rdkit/Code/GraphMol/Renumber.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/PartitionSet.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_custom_op.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/catch_tests.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorInitializer.h [] []
/src/rdkit/Code/GraphMol/MolAlign/AlignMolecules.cpp [] []
/src/rdkit/Code/PgSQL/rdkit/bitstring.c ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/External/GA/ga/IntegerStringChromosomePolicy.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextSVG.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogUtils.cpp [] []
/src/eigen/unsupported/test/minres.cpp [] []
/src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp [] []
/src/eigen/test/bicgstab.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/XYZFileWriter.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceHitSet.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogEntry.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testRDF.cpp [] []
/src/rdkit/Code/Geometry/testRealValueGrid.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_sycl.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/BesselFunctionsImpl.h [] []
/src/rdkit/Code/ForceField/AngleConstraints.h [] []
/src/eigen/unsupported/test/cxx11_tensor_image_op_sycl.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Charge.cpp [] []
/src/rdkit/Code/Geometry/testGrid.cpp [] []
/src/eigen/test/umfpack_support.cpp [] []
/src/eigen/Eigen/src/Core/util/Constants.h [] []
/src/rdkit/Code/ForceField/MMFF/StretchBend.h [] []
/src/eigen/test/lscg.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorBroadcasting.h [] []
/src/rdkit/Code/Query/test.cpp [] []
/src/eigen/test/sparse_permutations.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testWHIM.cpp [] []
/src/eigen/bench/btl/generic_bench/utils/size_lin_log.hh [] []
/src/rdkit/Code/GraphMol/MolTransforms/test1.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.h [] []
/src/eigen/test/mapstaticmethods.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalMCES.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/RealSchur.h [] []
/src/eigen/bench/btl/libs/BLAS/c_interface_base.h [] []
/src/eigen/test/clz.cpp [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsArrayAPI.h [] []
/src/eigen/bench/tensors/benchmark.h [] []
/src/rdkit/Code/GraphMol/QueryAtom.h [] []
/src/rdkit/External/AvalonTools/AvalonTools.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/LU/PartialPivLU.h [] []
/src/eigen/test/meta.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp [] []
/src/rdkit/Code/ForceField/DistanceConstraint.h [] []
/src/eigen/unsupported/test/cxx11_tensor_inflation_sycl.cpp [] []
/src/eigen/Eigen/src/Core/functors/UnaryFunctors.h [] []
/src/eigen/test/sparselu.cpp [] []
/src/eigen/bench/btl/libs/mtl4/mtl4_interface.hh [] []
/src/eigen/Eigen/src/Core/CwiseBinaryOp.h [] []
/src/eigen/Eigen/src/SparseCore/SparseDiagonalProduct.h [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_heap_relax_snode.h [] []
/src/rdkit/Code/GraphMol/QueryOps.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] []
/src/eigen/unsupported/test/cxx11_tensor_of_strings.cpp [] []
/src/eigen/Eigen/src/Core/products/SelfadjointMatrixMatrix.h [] []
/src/rdkit/Code/GraphMol/Descriptors/test3D.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Pairlist.h [] []
/src/eigen/doc/examples/class_CwiseUnaryOp_ptrfun.cpp [] []
/src/eigen/test/commainitializer.cpp [] []
/src/rdkit/Code/GraphMol/PartialCharges/test1.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/testEnumerate.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.h [] []
/src/rdkit/Code/DataStructs/FPBReader.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/Numerics/EigenSolvers/testEigenSolvers.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/MaximumCommonSubgraph.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/TplFileParser.cpp ['rdkit/Code/Fuzz/mol_data_stream_to_mol_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolBundle.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/DiagonalMatrix.h [] []
/src/rdkit/Code/GraphMol/Subgraphs/Subgraphs.cpp [] []
/src/eigen/test/num_dimensions.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testPBF.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/catch_tests.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCH.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorConvolutionSycl.h [] []
/src/eigen/unsupported/test/cxx11_tensor_math_sycl.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/AtomFeat.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp [] []
/src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h [] []
/src/rdkit/Code/GraphMol/Depictor/Templates.h [] []
/src/rdkit/Code/ForceField/MMFF/OopBend.cpp [] []
/src/rdkit/Code/ForceField/UFF/BondStretch.h [] []
/src/rdkit/Code/GraphMol/FileParsers/SequenceWriters.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/molfile_stereo_catch.cpp [] []
/src/eigen/unsupported/test/matrix_function.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragCatGenerator.cpp [] []
/src/eigen/test/sizeoverflow.cpp [] []
/src/eigen/Eigen/src/Householder/BlockHouseholder.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/testNormalize.cpp [] []
/src/eigen/test/bfloat16_float.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Mancude.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/testMHFPFingerprint.cpp [] []
/src/eigen/bench/bench_move_semantics.cpp [] []
/src/eigen/bench/btl/generic_bench/static/bench_static.hh [] []
/src/eigen/bench/btl/generic_bench/static/intel_bench_fixed_size.hh [] []
/src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp [] []
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/Flippers.h [] []
/src/rdkit/Code/GraphMol/Descriptors/test.cpp [] []
/src/rdkit/Code/GraphMol/MarvinParse/MarvinParser.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/CompressedSDMolSupplier.cpp [] []
/src/eigen/Eigen/src/Core/InnerProduct.h [] []
/src/rdkit/Code/DistGeom/DistGeomUtils.cpp [] []
/src/eigen/test/determinant.cpp [] []
/src/eigen/Eigen/src/ThreadPool/ForkJoin.h [] []
/src/rdkit/Code/ForceField/DistanceConstraint.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/AtomPairGenerator.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule6.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/AUTOCORR3D.cpp [] []
/src/eigen/bench/btl/generic_bench/init/init_vector.hh [] []
/src/rdkit/Code/GraphMol/Fingerprints/MACCS.cpp [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/FeatureParser.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogUtils.cpp [] []
/src/rdkit/Code/GraphMol/resMolSupplierTest.cpp [] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/Scaling.h [] []
/src/rdkit/Code/DataStructs/DiscreteValueVect.h [] []
/src/rdkit/Code/GraphMol/Depictor/RDDepictor.cpp [] []
/src/rdkit/Code/GraphMol/AtomIterators.cpp [] []
/src/rdkit/Code/MinimalLib/testMinilib.cpp [] []
/src/eigen/Eigen/src/MetisSupport/MetisSupport.h [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/BesselFunctionsHalf.h [] []
/src/eigen/unsupported/test/cxx11_tensor_scan_sycl.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/MorganWrapper.cpp [] []
/src/eigen/unsupported/Eigen/src/FFT/fftw_impl.h [] []
/src/rdkit/Code/GraphMol/Descriptors/testMORSE.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceHitSet.h [] []
/src/eigen/bench/btl/actions/action_trmm.hh [] []
/src/eigen/blas/f2c/dtbmv.c [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/r1mpyq.h [] []
/src/eigen/Eigen/src/Core/FindCoeff.h [] []
/src/eigen/bench/btl/generic_bench/timers/x86_timer.hh [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupUtils.h [] []
/src/eigen/test/sparseqr.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCH.h [] []
/src/rdkit/Code/GraphMol/MolCatalog/MolCatalogParams.h [] []
/src/eigen/unsupported/test/cxx11_tensor_math.cpp [] []
/src/eigen/doc/examples/function_taking_ref.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_symmetry.cpp [] []
/src/eigen/bench/benchCholesky.cpp [] []
/src/eigen/Eigen/src/Core/arch/GPU/Complex.h [] []
/src/eigen/test/bug1213_main.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceFingerprintSearcher.cpp [] []
/src/rdkit/External/FreeSASA/Wrap/rdFreeSASA.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/Demos/boost/EBV_err/wrapC.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorMap.h [] []
/src/rdkit/Code/GraphMol/Wrap/Table.cpp [] []
/src/rdkit/Code/ForceField/Contrib.h [] []
/src/rdkit/Code/GraphMol/Depictor/RDDepictor.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DUtils.h [] []
/src/eigen/Eigen/src/Core/products/TriangularMatrixMatrix.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorForcedEval.h [] []
/src/rdkit/Code/GraphMol/Descriptors/OxidationNumbers.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/RealQZ.h [] []
/src/rdkit/Code/GraphMol/FileParsers/CDXMLParser.cpp [] []
/src/rdkit/Code/ForceField/UFF/BondStretch.cpp [] []
/src/eigen/bench/btl/actions/action_matrix_matrix_product_bis.hh [] []
/src/rdkit/Code/ForceField/AngleConstraints.cpp [] []
/src/rdkit/Code/GraphMol/SLNParse/SLNParse.cpp [] []
/src/rdkit/Code/GraphMol/MolEnumerator/Wrap/rdMolEnumerator.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseView.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorExecutor.h [] []
/src/rdkit/Code/Numerics/SquareMatrix.h [] []
/src/eigen/blas/f2c/drotm.c [] []
/src/rdkit/Code/GraphMol/FMCS/Seed.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/arch/Default/BFloat16.h [] []
/src/eigen/Eigen/src/Core/arch/AltiVec/MatrixProduct.h [] []
/src/eigen/unsupported/test/cxx11_tensor_generator_sycl.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/Conformer.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/Templates.cpp [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterCatalogEntry.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Contrib/ConformerParser/ConformerParser.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Fragment.cpp [] []
/src/eigen/bench/btl/actions/action_partial_lu.hh [] []
/src/eigen/test/skew_symmetric_matrix3.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/IncompleteLU.h [] []
/src/rdkit/Code/RDGeneral/hanoiSort.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp [] []
/src/eigen/test/stdvector.cpp [] []
/src/eigen/test/product_notemporary.cpp [] []
/src/eigen/bench/btl/generic_bench/utils/xy_file.hh [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVPanel.cc [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/Wrap/rdRGroupComposition.cpp [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/BesselFunctionsPacketMath.h [] []
/src/eigen/Eigen/src/Core/Random.h [] []
/src/rdkit/Code/GraphMol/Conformer.h [] []
/src/eigen/test/tuple_test.cpp [] []
/src/eigen/demos/opengl/trackball.h [] []
/src/rdkit/Code/GraphMol/Descriptors/testAUTOCORR2D.cpp [] []
/src/eigen/Eigen/src/ThreadPool/ThreadLocal.h [] []
/src/eigen/test/diagonal.cpp [] []
/src/eigen/bench/tensors/benchmark_main.cc [] []
/src/rdkit/Code/ForceField/DistanceConstraints.cpp [] []
/src/rdkit/Code/ML/InfoTheory/InfoBitRanker.cpp [] []
/src/rdkit/Code/ML/InfoTheory/CorrMatGenerator.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/PreprocessRxn.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFixedSize.h [] []
/src/rdkit/Code/GraphMol/MolAlign/testMolAlign.cpp [] []
/src/eigen/test/miscmatrices.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/MDLParser.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/seqs.hpp [] []
/src/eigen/test/mapstride.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_block_eval.cpp [] []
/src/rdkit/Code/MinimalLib/minilib.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/EulerAngles/EulerAngles.h [] []
/src/eigen/blas/f2c/chbmv.c [] []
/src/eigen/unsupported/bench/bench_svd.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/test2.cpp [] []
/src/eigen/Eigen/src/OrderingMethods/Eigen_Colamd.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorEvalTo.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/AtomPairs.cpp [] []
/src/rdkit/External/CoordGen/Wrap/rdCoordGen.cpp [] []
/src/eigen/bench/perf_monitoring/gemv_common.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MultithreadedMolSupplier.h [] []
/src/eigen/Eigen/src/Core/products/SelfadjointProduct.h [] []
/src/rdkit/Code/GraphMol/new_canon.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/threads_non_blocking_thread_pool.cpp [] []
/src/rdkit/External/GA/ga/StringChromosome.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/MMFF.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorMorphing.h [] []
/src/eigen/test/threads_fork_join.cpp [] []
/src/eigen/test/qr_colpivoting.cpp [] []
/src/rdkit/Code/PgSQL/rdkit/mol_op.c ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/DetermineBonds/Wrap/rdDetermineBonds.cpp [] []
/src/rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] []
/src/eigen/test/stddeque.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp [] []
/src/eigen/bench/btl/generic_bench/timers/x86_perf_analyzer.hh [] []
/src/eigen/unsupported/test/idrs.cpp [] []
/src/rdkit/Code/DataStructs/SparseBitVect.h [] []
/src/rdkit/Code/ML/InfoTheory/Wrap/rdInfoTheory.cpp [] []
/src/rdkit/Code/RDGeneral/ControlCHandler.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FilterCatalog/FunctionalGroupHierarchy.cpp [] []
/src/rdkit/Code/RDBoost/Wrap.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/MolFileStereochem.h [] []
/src/rdkit/Code/GraphMol/MolAlign/O3AAlignMolecules.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorConcatenation.h [] []
/src/rdkit/Code/ForceField/AngleConstraint.cpp [] []
/src/eigen/unsupported/test/autodiff.cpp [] []
/src/eigen/Eigen/src/Core/GeneralProduct.h [] []
/src/eigen/unsupported/Eigen/src/FFT/kissfft_impl.h [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testCoulombMat.cpp [] []
/src/rdkit/Code/GraphMol/MolTransforms/MolTransforms.cpp [] []
/src/eigen/test/blasutil.cpp [] []
/src/eigen/test/bandmatrix.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/Wrap/FragFPGenerator.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseMatrix.h [] []
/src/eigen/Eigen/src/Core/GlobalFunctions.h [] []
/src/rdkit/Code/GraphMol/FMCS/Graph.h [] []
/src/rdkit/Code/GraphMol/Matrices.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/MaximumCommonSubgraph.h [] []
/src/rdkit/Code/GraphMol/RascalMCES/mces_catch.cpp [] []
/src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h [] []
/src/eigen/unsupported/Eigen/src/SparseExtra/MatrixMarketIterator.h [] []
/src/rdkit/Code/GraphMol/MolTransforms/Wrap/rdMolTransforms.cpp [] []
/src/eigen/unsupported/Eigen/src/SparseExtra/SparseInverse.h [] []
/src/rdkit/Code/SimDivPickers/Wrap/LeaderPicker.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2D.h [] []
/src/rdkit/Code/Fuzz/mol_data_stream_to_mol_fuzzer.cc ['rdkit/Code/Fuzz/mol_data_stream_to_mol_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp [] []
/src/eigen/test/conservative_resize.cpp [] []
/src/eigen/test/cholmod_support.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_panel_bmod.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/AtropisomerBond.h [] []
/src/eigen/Eigen/src/ThreadPool/ThreadEnvironment.h [] []
/src/eigen/Eigen/src/Core/arch/AVX/TypeCasting.h [] []
/src/rdkit/Code/ML/Data/cQuantize.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule1b.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionFingerprints.h [] []
/src/rdkit/Code/GraphMol/SLNParse/SLNParseOps.h [] []
/src/eigen/doc/examples/class_CwiseUnaryOp.cpp [] []
/src/eigen/test/serializer.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorForwardDeclarations.h [] []
/src/eigen/bench/btl/actions/action_matrix_vector_product.hh [] []
/src/rdkit/Code/MinimalLib/common.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/MinimalLib/JSONParsers.cpp [] []
/src/eigen/Eigen/src/OrderingMethods/Amd.h [] []
/src/rdkit/Code/GraphMol/Basement/FeatTrees/testFeatTrees.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_morphing.cpp [] []
/src/eigen/test/householder.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFunctors.h [] []
/src/rdkit/External/pubchem_shape/PubChemShape.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/cxx11_tensor_broadcast_sycl.cpp [] []
/src/eigen/test/product.h [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteCholesky.h [] []
/src/rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc ['rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/matrix_functions.h [] []
/src/rdkit/Code/GraphMol/FileParsers/PDBWriter.cpp [] []
/src/eigen/Eigen/src/Core/ConditionEstimator.h [] []
/src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp [] []
/src/eigen/Eigen/src/SparseCore/TriangularSolver.h [] []
/src/eigen/unsupported/Eigen/src/EulerAngles/EulerSystem.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Validate.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/SDWriter.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorReverse.h [] []
/src/rdkit/Code/GraphMol/Trajectory/trajectoryTest.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/AUTOCORR2D.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_generator.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/MolDisplay2DWidget.cc [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsBFloat16.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorCostModel.h [] []
/src/eigen/Eigen/src/Core/DeviceWrapper.h [] []
/src/eigen/unsupported/test/cxx11_tensor_fft.cpp [] []
/src/rdkit/Code/GraphMol/MolEnumerator/MolEnumerator.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseRef.h [] []
/src/rdkit/Code/DataStructs/RealValueVect.h [] []
/src/rdkit/Code/GraphMol/RascalMCES/PartitionSet.h [] []
/src/eigen/Eigen/src/Core/AssignEvaluator.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorGlobalFunctions.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MolFileWriter.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/Builder.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/EvenSamplePairs.h [] []
/src/rdkit/Code/DataStructs/Wrap/wrap_ExplicitBV.cpp [] []
/src/eigen/Eigen/src/Core/PlainObjectBase.h [] []
/src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh [] []
/src/eigen/unsupported/test/cxx11_tensor_block_io.cpp [] []
/src/eigen/test/inplace_decomposition.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/XYZFileParser.cpp [] []
/src/rdkit/Code/GraphMol/BondIterators.cpp [] []
/src/rdkit/Code/GraphMol/testSGroup.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp [] []
/src/eigen/Eigen/src/Core/SkewSymmetricMatrix3.h [] []
/src/eigen/Eigen/src/misc/RealSvd2x2.h [] []
/src/rdkit/Code/GraphMol/AtomIterators.h [] []
/src/eigen/blas/f2c/lsame.c [] []
/src/rdkit/Code/SimDivPickers/catch_tests.cpp [] []
/src/rdkit/Code/GraphMol/MolCatalog/Wrap/rdMolCatalog.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_Memory.h [] []
/src/eigen/unsupported/test/cxx11_tensor_comparisons.cpp [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterCatalog.cpp [] []
/src/rdkit/Code/Numerics/Vector.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.h [] []
/src/rdkit/Code/GraphMol/Depictor/EmbeddedFrag.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_of_const_values.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/test1.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/TargetMatch.cpp [] []
/src/rdkit/Code/RDGeneral/RDValue.h [] []
/src/rdkit/Code/GraphMol/PartialCharges/GasteigerParams.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/MolSupplier.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextJS.cpp [] []
/src/rdkit/Code/GraphMol/Trajectory/Trajectory.h [] []
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDKitImpl.cpp [] []
/src/eigen/Eigen/src/Core/util/Assert.h [] []
/src/eigen/unsupported/test/cxx11_tensor_custom_op_sycl.cpp [] []
/src/rdkit/Code/DataStructs/testDatastructs.cpp [] []
/src/rdkit/External/GA/ga/GaBase.h [] []
/src/rdkit/Code/SimDivPickers/MaxMinPicker.h [] []
/src/eigen/test/sparse_basic.cpp [] []
/src/eigen/unsupported/test/bessel_functions.cpp [] []
/src/eigen/test/eigen2support.cpp [] []
/src/rdkit/External/FreeSASA/RDFreeSASA.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolDraw2D/StringRect.h [] []
/src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/MemoryMappedFileReader.cpp [] []
/src/eigen/Eigen/src/Core/CoreIterators.h [] []
/src/eigen/unsupported/test/cxx11_tensor_roundings.cpp [] []
/src/rdkit/Code/GraphMol/Chirality.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorVolumePatch.h [] []
/src/rdkit/Code/DataStructs/SparseBitVect.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Metal.cpp [] []
/src/rdkit/Code/GraphMol/catch_graphmol.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorImagePatch.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/DrawTextFTQt.h [] []
/src/eigen/Eigen/src/Cholesky/LDLT.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_of_float16_sycl.cpp [] []
/src/rdkit/Code/Geometry/Transform2D.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_padding_sycl.cpp [] []
/src/rdkit/Code/Demos/boost/python_objs/python_objs.cpp [] []
/src/eigen/test/geo_eulerangles.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/MolDescriptors.cpp [] []
/src/eigen/unsupported/test/polynomialsolver.cpp [] []
/src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp [] []
/src/eigen/bench/perf_monitoring/gemm.cpp [] []
/src/rdkit/Code/Numerics/SymmMatrix.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/diagonalmatrices.cpp [] []
/src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/RandomSampleAllBBs.h [] []
/src/eigen/Eigen/src/Core/Assign.h [] []
/src/rdkit/Code/PgSQL/rdkit/sfp_op.c [] []
/src/rdkit/Code/GraphMol/Substruct/test1.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_thread_local.cpp [] []
/src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/TargetMatch.h [] []
/src/eigen/Eigen/src/Core/Solve.h [] []
/src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupUtils.cpp [] []
/src/rdkit/Code/GraphMol/Abbreviations/Abbreviations.h [] []
/src/rdkit/Code/GraphMol/atomic_data.h [] []
/src/eigen/bench/btl/actions/action_syr2.hh [] []
/src/rdkit/Code/SimDivPickers/pickersCLI.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_concatenation.cpp [] []
/src/eigen/Eigen/src/SPQRSupport/SuiteSparseQRSupport.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MaeMolSupplier.cpp [] []
/src/eigen/bench/btl/generic_bench/static/static_size_generator.hh [] []
/src/rdkit/Code/ML/InfoTheory/InfoGainFuncs.h [] []
/src/rdkit/Code/GraphMol/GenericGroups/GenericGroups.cpp [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/substructLibraryTest.cpp [] []
/src/rdkit/Code/MinimalLib/minilib.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/chkder.h [] []
/src/eigen/Eigen/src/Core/functors/TernaryFunctors.h [] []
/src/eigen/test/swap.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/Geometry/testTransforms.cpp [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/ComplexSchur.h [] []
/src/eigen/bench/bench_gemm.cpp [] []
/src/eigen/bench/btl/generic_bench/timers/STL_timer.hh [] []
/src/eigen/Eigen/src/Geometry/AngleAxis.h [] []
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp [] []
/src/eigen/bench/btl/data/mean.cxx [] []
/src/eigen/Eigen/src/Core/products/GeneralMatrixMatrix.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogEntry.h [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/ConjugateGradient.h [] []
/src/eigen/Eigen/src/Geometry/Quaternion.h [] []
/src/eigen/test/bdcsvd.cpp [] []
/src/rdkit/External/GA/ga/GaOperation.h [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/PatternFactory.cpp [] []
/src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/qrsolv.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.h [] []
/src/eigen/test/OffByOneScalar.h [] []
/src/rdkit/Code/GraphMol/test1.cpp [] []
/src/rdkit/Code/GraphMol/MolEnumerator/RepeatUnit.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseMatrixBase.h [] []
/src/rdkit/Code/GraphMol/Wrap/TDTWriter.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp [] []
/src/eigen/blas/f2c/zhpmv.c [] []
/src/rdkit/Code/GraphMol/AddHs.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/prec_inverse_4x4.cpp [] []
/src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh [] []
/src/rdkit/Code/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.cpp [] []
/src/eigen/unsupported/test/special_functions.cpp [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/MolChemicalFeature.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/MolOps.cpp [] []
/src/eigen/blas/PackedTriangularSolverVector.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionDepict.cpp [] []
/src/eigen/test/sparse_ref.cpp [] []
/src/eigen/test/random_matrix.cpp [] []
/src/rdkit/External/GA/ga/BinaryStringChromosomePolicy.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearch_details.h [] []
/src/eigen/test/jacobi.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_image_patch_sycl.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorTrace.h [] []
/src/rdkit/Code/Numerics/Optimizer/BFGSOpt.h [] []
/src/eigen/unsupported/Eigen/src/Splines/SplineFitting.h [] []
/src/rdkit/Code/RDGeneral/utils.h [] []
/src/rdkit/External/YAeHMOP/Wrap/rdEHTTools.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_shuffling.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupData.h [] []
/src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/RDKitFPWrapper.cpp [] []
/src/rdkit/Code/ForceField/MMFF/OopBend.h [] []
/src/eigen/unsupported/test/cxx11_tensor_argmax.cpp [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/BesselFunctionsArrayAPI.h [] []
/src/rdkit/Code/ML/InfoTheory/Wrap/InfoBitRanker.cpp [] []
/src/eigen/test/eigensolver_generalized_real.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/DepictUtils.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/MorganGenerator.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/Utilites.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DDetails.cpp [] []
/src/eigen/test/numext.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Contrib/PBF/demo.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/External/CoordGen/CoordGen.h [] []
/src/rdkit/Code/DataStructs/DiscreteDistMat.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Digraph.cpp [] []
/src/eigen/Eigen/src/Core/arch/Default/Half.h [] []
/src/rdkit/Code/GraphMol/MonomerInfo.cpp [] []
/src/rdkit/Code/DataStructs/ExplicitBitVect.h [] []
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/Flippers.cpp [] []
/src/rdkit/Code/GraphMol/MarvinParse/testMrvToMol.cpp [] []
/src/rdkit/Code/ForceField/UFF/Nonbonded.cpp [] []
/src/eigen/bench/btl/actions/action_atv_product.hh [] []
/src/eigen/unsupported/test/splines.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_random.cpp [] []
/src/rdkit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp [] []
/src/rdkit/Code/GraphMol/MolPickler.h [] []
/src/rdkit/Docs/Book/C++Examples/example17.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/HessenbergDecomposition.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.h [] []
/src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/cdxml_parser_catch.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_thread_pool.cpp [] []
/src/eigen/Eigen/src/Geometry/OrthoMethods.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogUtils.cpp [] []
/src/rdkit/Code/DataStructs/DatastructsStreamOps.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2Dwx.h [] []
/src/eigen/Eigen/src/Geometry/Homogeneous.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/MHFP.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorDeviceGpu.h [] []
/src/eigen/blas/xerbla.cpp [] []
/src/eigen/Eigen/src/SparseCholesky/SimplicialCholesky_impl.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/util/IndexedViewHelper.h [] []
/src/eigen/test/basicstuff.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h [] []
/src/eigen/Eigen/src/Geometry/Hyperplane.h [] []
/src/rdkit/Code/Catalogs/CatalogEntry.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/PNGParser.cpp [] []
/src/rdkit/Code/Geometry/UniformRealValueGrid3D.cpp [] []
/src/eigen/unsupported/Eigen/src/Polynomials/PolynomialSolver.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupScore.cpp [] []
/src/eigen/unsupported/test/forward_adolc.cpp [] []
/src/eigen/test/threads_runqueue.cpp [] []
/src/eigen/bench/BenchUtil.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextJS.h [] []
/src/eigen/bench/btl/actions/action_lu_solve.hh [] []
/src/rdkit/Code/GraphMol/ChemReactions/testReactionFingerprints.cpp [] []
/src/eigen/test/evaluators.cpp [] []
/src/rdkit/Code/SimDivPickers/Wrap/PickerHelpers.h [] []
/src/rdkit/Code/GraphMol/Abbreviations/Abbreviations.cpp [] []
/src/rdkit/Code/GraphMol/testPicklerGlobalSettings.cpp [] []
/src/eigen/Eigen/src/Core/util/EmulateArray.h [] []
/src/rdkit/Code/GraphMol/StructChecker/ReCharge.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp [] []
/src/eigen/bench/btl/actions/action_lu_decomp.hh [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawAnnotation.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/Mol2FileParser.cpp [] []
/src/eigen/bench/btl/generic_bench/btl.hh [] []
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/EnumerateStereoisomers.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/Pattern.cpp [] []
/src/rdkit/Code/GraphMol/PeriodicTable.h [] []
/src/rdkit/Code/GraphMol/MolProcessing/Wrap/rdMolProcessing.cpp [] []
/src/eigen/demos/mandelbrot/mandelbrot.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/ForwardSDMolSupplier.cpp [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/r1updt.h [] []
/src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/Tetrahedral.cpp [] []
/src/eigen/Eigen/src/Core/SelfAdjointView.h [] []
/src/eigen/Eigen/src/Eigenvalues/MatrixBaseEigenvalues.h [] []
/src/rdkit/Code/GraphMol/FMCS/DuplicatedSeedCache.h [] []
/src/rdkit/Code/GraphMol/FileParsers/TDTWriter.cpp [] []
/src/rdkit/External/YAeHMOP/EHTTools.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MolSGroupWriting.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/testMultithreadedMolSupplier.cpp [] []
/src/eigen/demos/opengl/gpuhelper.cpp [] []
/src/rdkit/Code/PgSQL/rdkit/rdkit_gist.c [] []
/src/rdkit/Code/GraphMol/MolInteractionFields/MIFDescriptors.h [] []
/src/rdkit/Code/GraphMol/Descriptors/testBCUT.cpp [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrary.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorShuffling.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/TplFileWriter.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceFingerprintSearcher.h [] []
/src/eigen/unsupported/test/cxx11_tensor_argmax_sycl.cpp [] []
/src/eigen/doc/examples/TemplateKeyword_flexible.cpp [] []
/src/rdkit/Code/PgSQL/rdkit/rxn_op.c [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule3.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVSettings.cc [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupData.cpp [] []
/src/rdkit/Code/RDGeneral/RDThreads.h [] []
/src/eigen/unsupported/test/cxx11_tensor_concatenation_sycl.cpp [] []
/src/eigen/bench/btl/actions/action_axpby.hh [] []
/src/eigen/unsupported/test/cxx11_tensor_io.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/RDKitFPGenerator.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/bench/btl/generic_bench/timers/portable_perf_analyzer.hh [] []
/src/rdkit/Code/GraphMol/querytest.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_intdiv.cpp [] []
/src/eigen/bench/btl/actions/action_symv.hh [] []
/src/rdkit/Code/GraphMol/FMCS/SubstructureCache.h [] []
/src/eigen/bench/btl/actions/action_trisolve.hh [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule1a.cpp [] []
/src/eigen/test/linearstructure.cpp [] []
/src/rdkit/Code/GraphMol/MolOps.h [] []
/src/rdkit/Code/GraphMol/ChemTransforms/MolFragmenter.h [] []
/src/eigen/Eigen/src/QR/HouseholderQR.h [] []
/src/eigen/Eigen/src/Core/functors/NullaryFunctors.h [] []
/src/eigen/demos/opengl/quaternion_demo.cpp [] []
/src/eigen/doc/examples/class_Block.cpp [] []
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/Wrap/rdGeneralizedSubstruct.cpp [] []
/src/rdkit/Code/Numerics/EigenSolvers/PowerEigenSolver.cpp [] []
/src/rdkit/Code/Geometry/Utils.h [] []
/src/rdkit/Code/ForceField/UFF/Utils.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_empty.cpp [] []
/src/eigen/Eigen/src/misc/lapacke_helpers.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/MoleculeParser.cpp [] []
/src/eigen/bench/btl/libs/blitz/blitz_interface.hh [] []
/src/eigen/Eigen/src/Core/products/GeneralMatrixMatrixTriangular.h [] []
/src/eigen/bench/perf_monitoring/gemvt.cpp [] []
/src/eigen/test/unaryview.cpp [] []
/src/eigen/Eigen/src/Core/Transpositions.h [] []
/src/eigen/unsupported/test/cxx11_tensor_casts.cpp [] []
/src/eigen/test/klu_support.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_reduction_sycl.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/Basement/Depictor.cpp [] []
/src/rdkit/Code/GraphMol/MolEnumerator/LinkNode.h [] []
/src/rdkit/Code/GraphMol/MolHash/hashfunctions.cpp [] []
/src/rdkit/Code/GraphMol/MonomerInfo.h [] []
/src/rdkit/Code/Catalogs/CatalogParams.h [] []
/src/rdkit/Code/GraphMol/MolInteractionFields/testMIF.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_panel_dfs.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/QTGet2Strings.cc [] []
/src/eigen/demos/mandelbrot/mandelbrot.h [] []
/src/eigen/test/product_threaded.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/rxn_test1.cpp [] []
/src/rdkit/Code/Geometry/Wrap/UniformGrid3D.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.cpp [] []
/src/rdkit/Code/GraphMol/MolHash/normalize.cpp [] []
/src/eigen/Eigen/src/Geometry/ParametrizedLine.h [] []
/src/rdkit/Code/GraphMol/Canon.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/Wrap/ResonanceMolSupplier.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU.h [] []
/src/rdkit/Code/RDStreams/streams.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/test2.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp [] []
/src/eigen/Eigen/src/LU/FullPivLU.h [] []
/src/eigen/unsupported/doc/examples/BVH_Example.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule2.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextCairo.h [] []
/src/eigen/Eigen/src/SparseCore/SparseDot.h [] []
/src/rdkit/Code/ForceField/MMFF/TorsionAngle.cpp [] []
/src/eigen/bench/btl/generic_bench/timers/mixed_perf_analyzer.hh [] []
/src/rdkit/Code/DistGeom/testDistGeom.cpp [] []
/src/eigen/Eigen/src/Core/arch/AVX512/TrsmKernel.h [] []
/src/rdkit/Code/SimDivPickers/Wrap/HierarchicalClusterPicker.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Digraph.h [] []
/src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp [] []
/src/eigen/Eigen/src/Core/arch/SSE/TypeCasting.h [] []
/src/eigen/bench/btl/generic_bench/init/init_function.hh [] []
/src/eigen/bench/btl/generic_bench/init/init_matrix.hh [] []
/src/rdkit/Code/ForceField/MMFF/TorsionAngle.h [] []
/src/eigen/unsupported/test/BVH.cpp [] []
/src/rdkit/External/GA/ga/StringChromosomeBase.h [] []
/src/rdkit/Code/GraphMol/MolInterchange/Wrap/rdMolInterchange.cpp [] []
/src/eigen/bench/btl/actions/action_ger.hh [] []
/src/eigen/Eigen/src/Core/StableNorm.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorGenerator.h [] []
/src/eigen/Eigen/src/Core/DiagonalProduct.h [] []
/src/rdkit/Code/Numerics/Matrix.h [] []
/src/eigen/Eigen/src/misc/Kernel.h [] []
/src/eigen/test/packetmath_test_shared.h [] []
/src/eigen/lapack/dsecnd_INT_CPU_TIME.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/EigenSolver.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/bench/basicbenchmark.h [] []
/src/eigen/bench/spbench/spbenchsolver.cpp [] []
/src/rdkit/External/GA/ga/BinaryStringChromosomePolicy.h [] []
/src/eigen/Eigen/src/Jacobi/Jacobi.h [] []
/src/eigen/Eigen/src/Core/Swap.h [] []
/src/eigen/Eigen/src/IterativeLinearSolvers/BiCGSTAB.h [] []
/src/eigen/Eigen/src/SparseCholesky/SimplicialCholesky.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorChipping.h [] []
/src/eigen/Eigen/src/Core/ReturnByValue.h [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/catch_tests.cpp [] []
/src/eigen/Eigen/src/Core/arch/AltiVec/MatrixProductMMAbfloat16.h [] []
/src/rdkit/Code/GraphMol/FileParsers/testExtendedStereoParsing.cpp [] []
/src/eigen/bench/geometry.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/matrix_exponential.cpp [] []
/src/rdkit/Code/DataStructs/Wrap/wrap_BitOps.cpp [] []
/src/rdkit/Code/Demos/RDKit/MPI/rdkexample2.cpp [] []
/src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp [] []
/src/rdkit/Code/Geometry/point.cpp [] []
/src/eigen/doc/examples/function_taking_eigenbase.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/nontetrahedral_tests.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/testStructChecker.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/rdMolStandardize.cpp [] []
/src/eigen/test/mapped_matrix.cpp [] []
/src/eigen/Eigen/src/Core/Fuzzy.h [] []
/src/rdkit/Code/GraphMol/Deprotect/Deprotect.h [] []
/src/eigen/blas/f2c/drotmg.c [] []
/src/eigen/bench/vdw_new.cpp [] []
/src/eigen/bench/bench_norm.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorConversion.h [] []
/src/rdkit/Code/PgSQL/rdkit/low_gist.c [] []
/src/rdkit/Code/Fuzz/include/fuzzer/FuzzedDataProvider.h ['rdkit/Code/Fuzz/mol_data_stream_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule4c.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/testGeneralFileReader.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/SmilesJSONParsers.cpp [] []
/src/eigen/bench/btl/generic_bench/utils/size_log.hh [] []
/src/rdkit/Code/RDGeneral/Ranking.h [] []
/src/eigen/test/sparse_block.cpp [] []
/src/rdkit/Code/GraphMol/StructChecker/StructCheckerOptions.cpp [] []
/src/eigen/test/ctorleak.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseProduct.h [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_column_dfs.h [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.h [] []
/src/rdkit/Code/Demos/RDKit/Draw/qtDemo/RDKitMolToQPainter.cc ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/Demos/RDKit/Draw/demo.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_image_patch.cpp [] []
/src/eigen/bench/tensors/tensor_benchmarks.h [] []
/src/rdkit/Code/DataStructs/Wrap/RealValueVect.cpp [] []
/src/eigen/Eigen/src/OrderingMethods/Ordering.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/EnumerationPickler.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/SDWriter.cpp [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/dogleg.h [] []
/src/rdkit/Code/GraphMol/StructChecker/Utilites.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorDimensions.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/Metal.h [] []
/src/rdkit/Code/GraphMol/QueryBond.h [] []
/src/rdkit/Code/GraphMol/MolCatalog/MolCatalogParams.cpp [] []
/src/eigen/test/nullary.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_simple.cpp [] []
/src/eigen/Eigen/src/Core/arch/LSX/PacketMath.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/substructure_search_catch_tests.cpp [] []
/src/eigen/test/eigensolver_selfadjoint.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/FMCS.h [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/BesselFunctionsBFloat16.h [] []
/src/eigen/bench/BenchSparseUtil.h [] []
/src/rdkit/Code/RDGeneral/RDAny.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/DataStructs/MultiFPBReader.cpp [] []
/src/eigen/demos/mix_eigen_and_c/example.c [] []
/src/eigen/bench/BenchTimer.h [] []
/src/eigen/Eigen/src/PardisoSupport/PardisoSupport.h [] []
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolSupplierImpl.h [] []
/src/eigen/test/block.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp [] []
/src/eigen/test/MovableScalar.h [] []
/src/rdkit/Code/RDGeneral/Dict.h [] []
/src/eigen/bench/btl/libs/ublas/ublas_interface.hh [] []
/src/rdkit/Code/GraphMol/Trajectory/Trajectory.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/arch/SSE/Complex.h [] []
/src/eigen/test/sparse_product.cpp [] []
/src/rdkit/Code/GraphMol/QueryAtom.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/testMol2ToMol.cpp [] []
/src/eigen/Eigen/src/SVD/UpperBidiagonalization.h [] []
/src/rdkit/Code/ForceField/MMFF/Nonbonded.cpp [] []
/src/eigen/Eigen/src/Core/Transpose.h [] []
/src/rdkit/Code/GraphMol/QueryBond.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/cxx11_tensor_chipping.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Charge.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.cpp [] []
/src/eigen/Eigen/src/Core/SolverBase.h [] []
/src/eigen/test/product_large.cpp [] []
/src/eigen/doc/examples/nullary_indexing.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorArgMax.h [] []
/src/eigen/Eigen/src/Core/arch/ZVector/Complex.h [] []
/src/eigen/Eigen/src/Core/Diagonal.h [] []
/src/eigen/unsupported/test/cxx11_tensor_contraction.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_column_bmod.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Edge.h [] []
/src/rdkit/Code/PgSQL/rdkit/bfp_gist.c [] []
/src/rdkit/Code/GraphMol/Atom.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/ChemReactions/PNGParser.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/EnumerateBase.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/MolDraw2DQt.h [] []
/src/eigen/bench/product_threshold.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupGa.h [] []
/src/rdkit/Code/GraphMol/FileParsers/MultithreadedSmilesMolSupplier.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/testValidate.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorAssign.h [] []
/src/rdkit/Code/Demos/boost/numpy/linalg.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/Builder.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragCatGenerator.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFT.h [] []
/src/eigen/bench/sparse_cholesky.cpp [] []
/src/eigen/Eigen/src/Core/MathFunctionsImpl.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp [] []
/src/eigen/blas/common.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/sparse_extra.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Node.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/PeriodicTable.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Cholesky/LLT.h [] []
/src/eigen/unsupported/Eigen/src/SparseExtra/BlockSparseMatrix.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/util/BlasUtil.h [] []
/src/rdkit/Code/GraphMol/SLNParse/SLNAttribs.h [] []
/src/eigen/Eigen/src/Core/VectorwiseOp.h [] []
/src/rdkit/Code/DistGeom/Wrap/DistGeom.cpp [] []
/src/eigen/test/matrix_cwise.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testAUTOCORR3D.cpp [] []
/src/eigen/unsupported/test/idrstabl.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextCairo.cpp [] []
/src/eigen/test/diagonal_matrix_variadic_ctor.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DUtils.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/SmilesWrite.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FMCS/Seed.h [] []
/src/eigen/Eigen/src/ThreadPool/NonBlockingThreadPool.h [] []
/src/rdkit/Code/Geometry/Grid3D.h [] []
/src/eigen/test/adjoint.cpp [] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRS.h [] []
/src/rdkit/Code/GraphMol/Deprotect/Deprotect.cpp [] []
/src/eigen/bench/btl/libs/tvmet/tvmet_interface.hh [] []
/src/eigen/test/main.h [] []
/src/rdkit/Code/SimDivPickers/testPickers.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/FileParsers.h [] []
/src/rdkit/Code/DistGeom/FourthDimContribs.h [] []
/src/eigen/Eigen/src/Core/products/GeneralBlockPanelKernel.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogParams.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp [] []
/src/eigen/doc/examples/class_FixedReshaped.cpp [] []
/src/eigen/blas/f2c/ztbmv.c [] []
/src/rdkit/Code/GraphMol/Descriptors/DCLV.cpp [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.cpp [] []
/src/rdkit/Code/RDStreams/streams.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/CDXMLParser.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/zerosized.cpp [] []
/src/eigen/unsupported/test/autodiff_scalar.cpp [] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h [] []
/src/eigen/unsupported/test/cxx11_tensor_forced_eval.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h [] []
/src/eigen/bench/btl/actions/action_cholesky.hh [] []
/src/eigen/unsupported/test/NonLinearOptimization.cpp [] []
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.h [] []
/src/rdkit/External/INCHI-API/Wrap/pyInchi.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/StructChecker/Tautomer.cpp [] []
/src/eigen/demos/mix_eigen_and_c/binary_library.cpp [] []
/src/eigen/test/geo_orthomethods.cpp [] []
/src/rdkit/Code/DataStructs/BitVect.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/testPCS.cpp [] []
/src/eigen/test/product_symm.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearch_details.cpp [] []
/src/rdkit/Code/Demos/boost/EBV_err/wrapA.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_lvalue.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DJS.h [] []
/src/eigen/demos/opengl/gpuhelper.h [] []
/src/rdkit/Code/GraphMol/MarvinParse/MarvinParser.h [] []
/src/eigen/test/hessenberg.cpp [] []
/src/eigen/test/solverbase.h [] []
/src/eigen/bench/btl/data/regularize.cxx [] []
/src/eigen/Eigen/src/Core/arch/NEON/UnaryFunctors.h [] []
/src/eigen/Eigen/src/SuperLUSupport/SuperLUSupport.h [] []
/src/eigen/Eigen/src/SparseCore/AmbiVector.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorLayoutSwap.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextSVG.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Priority.h [] []
/src/eigen/test/nestbyvalue.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/TopologicalTorsionWrapper.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/ChiralityOps.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Wrap/rdCIPLabeler.cpp [] []
/src/rdkit/Code/ForceField/ForceField.h [] []
/src/eigen/blas/f2c/zhbmv.c [] []
/src/rdkit/Code/GraphMol/testPickler.cpp [] []
/src/rdkit/Code/GraphMol/Bond.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/SVD/SVDBase.h [] []
/src/rdkit/Code/GraphMol/Substruct/SubstructMatch.h [] []
/src/eigen/Eigen/src/ThreadPool/EventCount.h [] []
/src/rdkit/External/YAeHMOP/EHTTools.h [] []
/src/rdkit/Code/GraphMol/Subgraphs/test2.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule4b.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/ForwardSDMolSupplier.cpp [] []
/src/rdkit/Code/Numerics/Alignment/Wrap/rdAlignment.cpp [] []
/src/eigen/bench/btl/generic_bench/timers/STL_perf_analyzer.hh [] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/GMRES.h [] []
/src/eigen/unsupported/test/cxx11_tensor_convolution_sycl.cpp [] []
/src/eigen/Eigen/src/Core/arch/NEON/Complex.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/DrawTextFTQt.cpp [] []
/src/eigen/Eigen/src/Core/arch/SYCL/InteropHeaders.h [] []
/src/eigen/test/resize.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/Reaction.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/cxx11_tensor_map.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/SVGParser.cpp [] []
/src/eigen/test/schur_real.cpp [] []
/src/rdkit/Code/GraphMol/NontetrahedralStereo.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/qr_fullpivoting.cpp [] []
/src/rdkit/Code/GraphMol/testChirality.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp [] []
/src/eigen/Eigen/src/Core/arch/AVX512/PacketMath.h [] []
/src/eigen/test/vectorwiseop.cpp [] []
/src/eigen/bench/benchVecAdd.cpp [] []
/src/eigen/Eigen/src/QR/ColPivHouseholderQR_LAPACKE.h [] []
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/IRDKit.h [] []
/src/eigen/unsupported/Eigen/src/Polynomials/Companion.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorInflation.h [] []
/src/rdkit/Code/SimDivPickers/DistPicker.cpp [] []
/src/rdkit/Code/Geometry/UniformGrid3D.cpp [] []
/src/rdkit/External/GA/ga/Chromosome.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/Wrap/rdFMCS.cpp [] []
/src/rdkit/Code/GraphMol/FMCS/MatchTable.h [] []
/src/rdkit/Code/GraphMol/StereoGroup.h [] []
/src/eigen/Eigen/src/Core/arch/AVX512/GemmKernel.h [] []
/src/eigen/doc/special_examples/Tutorial_sparse_example_details.cpp [] []
/src/rdkit/Code/GraphMol/Canon.h [] []
/src/rdkit/Code/DataStructs/DatastructsException.h [] []
/src/eigen/unsupported/test/cxx11_tensor_layout_swap_sycl.cpp [] []
/src/eigen/Eigen/src/Core/util/Serializer.h [] []
/src/eigen/test/constexpr.cpp [] []
/src/rdkit/Code/DataManip/MetricMatrixCalc/MetricFuncs.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupGa.cpp [] []
/src/rdkit/Code/RDGeneral/ConcurrentQueue.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/blas/f2c/dspmv.c [] []
/src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp [] []
/src/eigen/test/svd_fill.h [] []
/src/rdkit/Code/RDGeneral/StreamOps.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/StructChecker/StructureFlags.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/MORSE.cpp [] []
/src/rdkit/Code/ML/Cluster/Murtagh/Clustering.cpp [] []
/src/rdkit/Code/DataStructs/RealValueVect.cpp [] []
/src/eigen/unsupported/Eigen/src/AutoDiff/CoherentPadOp.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRSTABL.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/TransformCatalog/TransformCatalogUtils.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp [] []
/src/eigen/test/stl_iterators.cpp [] []
/src/rdkit/Code/GraphMol/Resonance.h [] []
/src/eigen/test/sparse_vector.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/AtomPairGenerator.h [] []
/src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_executor.cpp [] []
/src/eigen/test/dynalloc.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/TDTMolSupplier.cpp [] []
/src/eigen/test/pastix_support.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/MemoryMappedFileReader.h [] []
/src/rdkit/Code/GraphMol/Descriptors/MolData3Ddescriptors.h [] []
/src/eigen/unsupported/test/cxx11_tensor_striding_sycl.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/SmartsWrite.cpp [] []
/src/rdkit/Code/GraphMol/FindRings.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/Polynomials/PolynomialUtils.h [] []
/src/eigen/unsupported/test/cxx11_tensor_ifft.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogEntry.cpp [] []
/src/rdkit/Code/GraphMol/cptest.cpp [] []
/src/rdkit/Code/RDBoost/list_indexing_suite.hpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/Demos/boost/cross_module/mods.h [] []
/src/eigen/test/ref.cpp [] []
/src/eigen/test/permutationmatrices.cpp [] []
/src/rdkit/Code/GraphMol/GenericGroups/generic_tests.cpp [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsPacketMath.h [] []
/src/eigen/Eigen/src/Core/arch/GPU/Tuple.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/Splines/Spline.h [] []
/src/rdkit/Code/GraphMol/Substruct/ullmann.hpp [] []
/src/rdkit/Code/SimDivPickers/Wrap/MaxMinPicker.cpp [] []
/src/rdkit/Code/GraphMol/ConjugHybrid.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/catch_chirality.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionPickler.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogEntry.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompData.cpp [] []
/src/rdkit/Code/Demos/boost/smartPtrsAndIters/module.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalClusterOptions.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompJSONParsers.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/EEM.h [] []
/src/eigen/unsupported/test/cxx11_tensor_dimension.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/Normalize.h [] []
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/EvenSamplePairs.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_device_sycl.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_pruneL.h [] []
/src/rdkit/Code/GraphMol/memtest1.cpp [] []
/src/rdkit/Code/GraphMol/ReducedGraphs/test1.cpp [] []
/src/eigen/Eigen/src/Core/CwiseUnaryView.h [] []
/src/eigen/bench/perf_monitoring/gemm_common.h [] []
/src/rdkit/Code/ChemicalFeatures/FreeChemicalFeature.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/DrawTextQt.cpp [] []
/src/eigen/Eigen/src/Core/StlIterators.h [] []
/src/eigen/Eigen/src/LU/InverseImpl.h [] []
/src/eigen/unsupported/test/bicgstabl.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DSVG.h [] []
/src/rdkit/Code/GraphMol/Descriptors/CoulombMat.cpp [] []
/src/eigen/bench/btl/libs/STL/STL_interface.hh [] []
/src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.cpp [] []
/src/eigen/Eigen/src/Core/PartialReduxEvaluator.h [] []
/src/eigen/Eigen/src/SparseCore/SparseCwiseBinaryOp.h [] []
/src/eigen/test/array_cwise.cpp [] []
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolSupplierImpl.cpp [] []
/src/rdkit/Code/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h [] []
/src/rdkit/Code/GraphMol/Abbreviations/Wrap/rdAbbreviations.cpp [] []
/src/eigen/Eigen/src/Geometry/AlignedBox.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolCatalog/MolCatalogEntry.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.h [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragCatParams.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/CIPLabeler.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.h [] []
/src/rdkit/Code/GraphMol/sanitTest.cpp [] []
/src/eigen/test/gpu_test_helper.h [] []
/src/eigen/Eigen/src/Core/ForceAlignedAccess.h [] []
/src/eigen/test/pardiso_support.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/MorganGenerator.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/Node.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.h [] []
/src/eigen/Eigen/src/SparseCore/SparseTriangularView.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/Sp2Bond.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/Rule4a.cpp [] []
/src/eigen/test/sparse.h [] []
/src/rdkit/Code/ForceField/MMFF/StretchBend.cpp [] []
/src/eigen/unsupported/Eigen/src/Eigenvalues/ArpackSelfAdjointEigenSolver.h [] []
/src/eigen/doc/examples/class_FixedVectorBlock.cpp [] []
/src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp [] []
/src/rdkit/Code/ForceField/UFF/Inversions.cpp [] []
/src/rdkit/Code/Features/Feature.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/TensorSymmetry/Symmetry.h [] []
/src/rdkit/Code/GraphMol/MolInteractionFields/MIFDescriptors.cpp [] []
/src/eigen/Eigen/src/Core/arch/AVX512/Complex.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorReduction.h [] []
/src/rdkit/Code/ChemicalFeatures/Wrap/FreeChemicalFeature.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFFT.h [] []
/src/rdkit/Code/MinimalLib/common_defs.h [] []
/src/eigen/Eigen/src/UmfPackSupport/UmfPackSupport.h [] []
/src/rdkit/Code/GraphMol/SubstanceGroup.h [] []
/src/eigen/test/constructor.cpp [] []
/src/eigen/test/eigensolver_generic.cpp [] []
/src/eigen/test/redux.cpp [] []
/src/rdkit/Code/Demos/RDKit/Basement/TemplEnum/TemplEnumTools.cpp [] []
/src/rdkit/Code/GraphMol/Depictor/Basement/DepictorDLL.cpp [] []
/src/eigen/test/dense_storage.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/PBF.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/Crippen.cpp [] []
/src/eigen/test/AnnoyingScalar.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/src/AutoDiff/AutoDiffVector.h [] []
/src/eigen/unsupported/test/kronecker_product.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_volume_patch.cpp [] []
/src/rdkit/Code/GraphMol/MolOps.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/External/GA/ga/LinkedPopLinearSel.h [] []
/src/rdkit/Code/GraphMol/ScaffoldNetwork/ScaffoldNetwork.cpp [] []
/src/rdkit/Code/GraphMol/SLNParse/test.cpp [] []
/src/eigen/bench/btl/actions/action_trisolve_matrix.hh [] []
/src/eigen/test/geo_hyperplane.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorRoll.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.h [] []
/src/rdkit/Code/Query/LessEqualQuery.h [] []
/src/rdkit/Code/RDGeneral/RDLog.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_SupernodalMatrix.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/test1.cpp [] []
/src/rdkit/Code/RDBoost/python_streambuf.h [] []
/src/eigen/demos/opengl/quaternion_demo.h [] []
/src/eigen/Eigen/src/Core/arch/AVX512/TypeCasting.h [] []
/src/eigen/bench/dense_solvers.cpp [] []
/src/eigen/unsupported/test/NNLS.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/Wrap/FragCatGenerator.cpp [] []
/src/eigen/test/product_trsolve.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/file_parsers_catch.cpp [] []
/src/rdkit/Code/DataStructs/Wrap/wrap_SparseBV.cpp [] []
/src/rdkit/Code/GraphMol/MolCatalog/MolCatalogEntry.h [] []
/src/eigen/Eigen/src/Core/SelfCwiseBinaryOp.h [] []
/src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/util/ConfigureVectorization.h [] []
/src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsFunctors.h [] []
/src/eigen/bench/btl/actions/action_rot.hh [] []
/src/rdkit/Code/GraphMol/SmilesParse/CanonicalizeStereoGroups.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorScanSycl.h [] []
/src/eigen/blas/f2c/sspmv.c [] []
/src/rdkit/Code/GraphMol/DistGeomHelpers/EmbedderUtils.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorCustomOp.h [] []
/src/eigen/Eigen/src/Core/MatrixBase.h [] []
/src/eigen/unsupported/Eigen/src/KroneckerProduct/KroneckerTensorProduct.h [] []
/src/rdkit/Code/DistGeom/BoundsMatrix.h [] []
/src/eigen/test/packetmath.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/SmilesParseOps.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/ROMol.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/DataStructs/ExplicitBitVect.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFTSVG.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_custom_index.cpp [] []
/src/eigen/Eigen/src/Core/util/IntegralConstant.h [] []
/src/eigen/Eigen/src/Core/IndexedView.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorIO.h [] []
/src/rdkit/Code/GraphMol/Aromaticity.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/rvalue_types.cpp [] []
/src/rdkit/Code/JavaWrappers/DiversityPick.h [] []
/src/rdkit/External/INCHI-API/test.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/RDGeneral/RDLog.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpace.cpp [] []
/src/rdkit/Code/GraphMol/testMolBundle.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCHCircleAndLine.cpp [] []
/src/rdkit/Code/ForceField/PositionConstraint.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFTCairo.h [] []
/src/rdkit/Code/GraphMol/Wrap/EditableMol.cpp [] []
/src/eigen/test/stdlist.cpp [] []
/src/rdkit/Code/GraphMol/Subgraphs/SubgraphUtils.cpp [] []
/src/rdkit/Code/MinimalLib/cffi_test.c [] []
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/XQMol.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/CXX11/src/TensorSymmetry/DynamicSymmetry.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/TransformCatalog/TransformCatalogParams.cpp [] []
/src/eigen/doc/examples/class_FixedBlock.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MolSupplier.h [] []
/src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh [] []
/src/rdkit/Code/ForceField/MMFF/BondStretch.h [] []
/src/rdkit/Code/Demos/boost/EBV_err/classA.h [] []
/src/rdkit/Code/GraphMol/itertest.cpp [] []
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/TextIO.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/test/cxx11_tensor_contract_sycl.cpp [] []
/src/rdkit/Code/SimDivPickers/HierarchicalClusterPicker.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_kernel_bmod.h [] []
/src/eigen/Eigen/src/Core/Dot.h [] []
/src/eigen/Eigen/src/SVD/JacobiSVD.h [] []
/src/eigen/unsupported/test/cxx11_tensor_reverse_sycl.cpp [] []
/src/eigen/Eigen/src/ThreadPool/Barrier.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/CustomComplex.h [] []
/src/eigen/Eigen/src/Core/arch/SSE/MathFunctions.h [] []
/src/rdkit/Code/Demos/boost/EBV_err/moduleB.cpp [] []
/src/eigen/test/geo_homogeneous.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragCatalogUtils.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_notification.cpp [] []
/src/rdkit/Code/ForceField/catch_tests.cpp [] []
/src/rdkit/Code/RDGeneral/hash/detail/float_functions.hpp [] []
/src/rdkit/Code/ForceField/MMFF/BondStretch.cpp [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp [] []
/src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrarySerialization.h [] []
/src/rdkit/Code/GraphMol/FileParsers/SmilesMolSupplier.cpp [] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/DGMRES.h [] []
/src/eigen/test/sizeof.cpp [] []
/src/rdkit/Code/GraphMol/RingInfo.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/MolSGroupWriting.h [] []
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/catch_tests.cpp [] []
/src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixLogarithm.h [] []
/src/eigen/unsupported/test/cxx11_tensor_sugar.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/SmilesWrite.cpp [] []
/src/eigen/Eigen/src/Core/arch/AVX512/TypeCastingFP16.h [] []
/src/eigen/unsupported/Eigen/src/IterativeSolvers/MINRES.h [] []
/src/eigen/Eigen/src/SparseCore/CompressedStorage.h [] []
/src/rdkit/Code/GraphMol/Wrap/Atom.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_scan.cpp [] []
/src/eigen/Eigen/src/Householder/Householder.h [] []
/src/rdkit/Code/GraphMol/MolInterchange/Writer.cpp [] []
/src/eigen/Eigen/src/Core/arch/NEON/TypeCasting.h [] []
/src/eigen/unsupported/test/cxx11_tensor_forced_eval_sycl.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/SequenceParsers.cpp [] []
/src/rdkit/Code/SimDivPickers/HierarchicalClusterPicker.h [] []
/src/rdkit/Code/GraphMol/FilterCatalog/Wrap/FilterCatalog.cpp [] []
/src/eigen/Eigen/src/Core/util/SymbolicIndex.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionGpu.h [] []
/src/rdkit/Code/RDGeneral/hash/detail/hash_float.hpp [] []
/src/rdkit/Code/GraphMol/Depictor/EmbeddedFrag.h [] []
/src/eigen/blas/f2c/dsbmv.c [] []
/src/rdkit/Code/GraphMol/MolEnumerator/MolEnumerator.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/CIPMol.h [] []
/src/rdkit/Code/PgSQL/rdkit/cache.c ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/StructChecker/StructChecker.h [] []
/src/rdkit/Code/GraphMol/Resonance.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorIndexList.h [] []
/src/eigen/Eigen/src/Core/Map.h [] []
/src/eigen/Eigen/src/Core/CommaInitializer.h [] []
/src/rdkit/Code/GraphMol/PartialCharges/GasteigerCharges.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCHLasso.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/GeneralFileReader.h [] []
/src/eigen/Eigen/src/Core/arch/AVX/PacketMath.h [] []
/src/eigen/Eigen/src/Core/arch/HVX/PacketMath.h [] []
/src/eigen/test/first_aligned.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DJS.cpp [] []
/src/eigen/unsupported/doc/examples/MatrixFunction.cpp [] []
/src/eigen/bench/eig33.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/SmilesMolSupplier.cpp [] []
/src/rdkit/Code/Catalogs/CatalogParams.cpp [] []
/src/eigen/Eigen/src/Core/TriangularMatrix.h [] []
/src/rdkit/Code/GraphMol/FragCatalog/Wrap/FragCatalog.cpp [] []
/src/eigen/test/geo_alignedbox.cpp [] []
/src/eigen/test/conjugate_gradient.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFT.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp [] []
/src/rdkit/Code/GraphMol/MolProcessing/MolProcessing.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp [] []
/src/eigen/bench/quatmul.cpp [] []
/src/rdkit/Code/GraphMol/Chirality.h [] []
/src/eigen/Eigen/src/Geometry/EulerAngles.h [] []
/src/rdkit/Code/Demos/RDKit/Basement/TemplEnum/TemplEnum.h [] []
/src/eigen/Eigen/src/SparseCore/SparseVector.h [] []
/src/eigen/test/boostmultiprec.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseTranspose.h [] []
/src/rdkit/Code/GraphMol/Wrap/MultithreadedSDMolSupplier.cpp [] []
/src/rdkit/Code/GraphMol/MMPA/MMPA_UnitTest.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/DataStructs/Wrap/SparseIntVect.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionRunner.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFTCairo.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawShape.cpp [] []
/src/rdkit/Code/GraphMol/SmilesParse/cxsmiles_test.cpp [] []
/src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpace.h [] []
/src/eigen/test/denseLM.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionSycl.h [] []
/src/rdkit/Code/GraphMol/SanitException.h [] []
/src/eigen/unsupported/test/gmres.cpp [] []
/src/eigen/Eigen/src/Core/arch/SYCL/TypeCasting.h [] []
/src/eigen/unsupported/test/cxx11_tensor_inflation.cpp [] []
/src/eigen/bench/bench_reverse.cpp [] []
/src/eigen/Eigen/src/Core/NoAlias.h [] []
/src/eigen/Eigen/src/Eigenvalues/GeneralizedEigenSolver.h [] []
/src/eigen/test/array_for_matrix.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp [] []
/src/rdkit/Code/Geometry/Wrap/UniformRealValueGrid3D.cpp [] []
/src/eigen/Eigen/src/PaStiXSupport/PaStiXSupport.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/configs/Sp2Bond.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/MultithreadedSmilesMolSupplier.cpp [] []
/src/rdkit/Code/GraphMol/StereoGroup.cpp [] []
/src/eigen/Eigen/src/Eigenvalues/SelfAdjointEigenSolver.h [] []
/src/rdkit/Code/GraphMol/SmilesParse/CXSmilesOps.cpp [] []
/src/rdkit/Code/GraphMol/RWMol.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/FileParserUtils.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/testFragment.cpp [] []
/src/rdkit/Code/GraphMol/QueryOps.h [] []
/src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/PgSQL/rdkit/adapter.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolEnumerator/LinkNode.cpp [] []
/src/rdkit/Code/RDGeneral/RDProps.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/bench/spbench/spbenchstyle.h [] []
/src/rdkit/Code/GraphMol/SLNParse/SLNAttribs.cpp [] []
/src/rdkit/Code/Query/Query.h [] []
/src/eigen/Eigen/src/Core/Visitor.h [] []
/src/eigen/Eigen/src/Core/arch/SYCL/PacketMath.h [] []
/src/eigen/Eigen/src/SparseCore/ConservativeSparseSparseProduct.h [] []
/src/eigen/blas/f2c/srotm.c [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_pivotL.h [] []
/src/rdkit/Code/GraphMol/MolTransforms/MolTransforms.h [] []
/src/rdkit/Code/RDGeneral/hash/hash.hpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/blas/f2c/complexdots.c [] []
/src/eigen/blas/f2c/stbmv.c [] []
/src/rdkit/Code/GraphMol/Abbreviations/AbbreviationsUtils.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp [] []
/src/eigen/unsupported/test/polynomialutils.cpp [] []
/src/eigen/test/rand.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FilterCatalog/filtercatalogtest.cpp [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h [] []
/src/rdkit/Code/Geometry/GridUtils.cpp [] []
/src/eigen/Eigen/src/Core/arch/ZVector/PacketMath.h [] []
/src/eigen/Eigen/src/Geometry/Rotation2D.h [] []
/src/eigen/Eigen/src/SparseCore/SparseUtil.h [] []
/src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/Fragment.cpp [] []
/src/eigen/Eigen/src/Core/products/TriangularMatrixVector.h [] []
/src/eigen/Eigen/src/Core/arch/MSA/PacketMath.h [] []
/src/rdkit/External/GA/util/Util.cpp [] []
/src/eigen/test/SafeScalar.h [] []
/src/rdkit/Code/GraphMol/MolStandardize/MolStandardize.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_random_sycl.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/PNGParser.h [] []
/src/eigen/bench/sparse_product.cpp [] []
/src/eigen/bench/benchBlasGemm.cpp [] []
/src/eigen/Eigen/src/Core/PermutationMatrix.h [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterMatcherBase.h [] []
/src/rdkit/Code/PgSQL/rdkit/bfp_op.c [] []
/src/rdkit/Code/RDGeneral/types.h [] []
/src/eigen/Eigen/src/Geometry/Transform.h [] []
/src/rdkit/Code/GraphMol/FMCS/Test/testFMCS.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/RascalOptions.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/DrawTextQt.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.cpp [] []
/src/eigen/Eigen/src/Core/util/Meta.h [] []
/src/rdkit/Code/DataStructs/Wrap/wrap_helpers.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorRef.h [] []
/src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp [] []
/src/rdkit/Code/GraphMol/atomic_data.cpp [] []
/src/rdkit/Code/Numerics/testMatrices.cpp [] []
/src/rdkit/Code/DistGeom/DistViolationContribs.h [] []
/src/rdkit/Code/GraphMol/FindStereo.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp [] []
/src/eigen/demos/opengl/camera.h [] []
/src/rdkit/Code/GraphMol/molopstest.cpp [] []
/src/rdkit/Code/DataManip/MetricMatrixCalc/Wrap/rdMetricMatrixCalc.cpp [] []
/src/eigen/Eigen/src/Core/arch/AVX/Complex.h [] []
/src/rdkit/Code/ForceField/MMFF/Params.cpp [] []
/src/rdkit/Code/GraphMol/MolStandardize/test1.cpp [] []
/src/rdkit/Code/GraphMol/FragCatalog/FragFPGenerator.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextNotFT.cpp [] []
/src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.h [] []
/src/eigen/test/assignment_threaded.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/ReactionPickler.h [] []
/src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp [] []
/src/rdkit/Code/ML/InfoTheory/Wrap/BitCorrMatGenerator.cpp [] []
/src/eigen/Eigen/src/Core/arch/SSE/Reductions.h [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionBlocking.h [] []
/src/rdkit/Code/GraphMol/Wrap/MaeMolSupplier.cpp [] []
/src/eigen/Eigen/src/KLUSupport/KLUSupport.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/SequenceRule.h [] []
/src/rdkit/Code/ForceField/UFF/Inversions.h [] []
/src/rdkit/Code/GraphMol/MolHash/Wrap/rdMolHash.cpp [] []
/src/rdkit/Code/RDGeneral/hash/extensions.hpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolChemicalFeatures/testFeatures.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_move.cpp [] []
/src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LMpar.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp [] []
/src/rdkit/Code/GraphMol/FileParsers/MultithreadedSmilesMolSupplier.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/BCUT.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/IO.h [] []
/src/eigen/bench/benchmark-blocking-sizes.cpp [] []
/src/eigen/Eigen/src/Core/arch/AltiVec/MatrixProductMMA.h [] []
/src/rdkit/Code/GraphMol/AdjustQuery.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/TensorSymmetry/StaticSymmetry.h [] []
/src/eigen/test/sycl_basic.cpp [] []
/src/eigen/unsupported/Eigen/src/AutoDiff/AutoDiffScalar.h [] []
/src/rdkit/Code/GraphMol/FilterCatalog/Filters.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2D.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/DaylightParser.cpp [] []
/src/eigen/Eigen/src/ThreadPool/CoreThreadPoolDevice.h [] []
/src/eigen/test/simplicial_cholesky.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/props.hpp [] []
/src/eigen/Eigen/src/Core/arch/GPU/PacketMath.h [] []
/src/eigen/Eigen/src/Core/arch/Default/ConjHelper.h [] []
/src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LMqrsolv.h [] []
/src/eigen/Eigen/src/Core/Matrix.h [] []
/src/rdkit/Code/GraphMol/ShapeHelpers/ShapeEncoder.cpp [] []
/src/rdkit/External/INCHI-API/inchi.h [] []
/src/eigen/test/mixingtypes.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/DCLV.h [] []
/src/rdkit/Code/GraphMol/Atropisomers.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/DistGeom/ChiralSet.h [] []
/src/eigen/Eigen/src/Core/ProductEvaluators.h [] []
/src/rdkit/Code/ForceField/Wrap/ForceField.cpp [] []
/src/rdkit/Code/GraphMol/Substruct/SubstructMatch.cpp [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.h [] []
/src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupMatch.h [] []
/src/rdkit/Code/Numerics/Alignment/AlignPoints.cpp [] []
/src/eigen/Eigen/src/Core/arch/SVE/TypeCasting.h [] []
/src/eigen/Eigen/src/Core/EigenBase.h [] []
/src/eigen/unsupported/test/cxx11_tensor_expr.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/AtomPairWrapper.cpp [] []
/src/eigen/test/stable_norm.cpp [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/fdjac1.h [] []
/src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp [] []
/src/rdkit/Code/PgSQL/rdkit/bfp_gin.c [] []
/src/rdkit/Code/Geometry/Transform3D.cpp [] []
/src/rdkit/Code/Geometry/UniformRealValueGrid3D.h [] []
/src/eigen/test/fastmath.cpp [] []
/src/rdkit/Code/GraphMol/RascalMCES/lap_a_la_scipy.cpp [] []
/src/eigen/unsupported/test/cxx11_tensor_broadcasting.cpp [] []
/src/eigen/Eigen/src/Core/Ref.h [] []
/src/rdkit/Code/DataStructs/BitOps.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogParams.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/DataStructs/BitVect.cpp [] []
/src/rdkit/Code/DistGeom/ChiralViolationContribs.cpp [] []
/src/eigen/Eigen/src/SparseCore/SparseCwiseUnaryOp.h [] []
/src/eigen/Eigen/src/Core/arch/AVX512/PacketMathFP16.h [] []
/src/rdkit/Code/ForceField/Wrap/PyForceField.h [] []
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/MolDraw2DQt.cpp [] []
/src/rdkit/Code/GraphMol/new_canon.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/MolInterchange/test1.cpp [] []
/src/rdkit/Code/GraphMol/Descriptors/testGETAWAY.cpp [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_Utils.h [] []
/src/rdkit/Code/GraphMol/FilterCatalog/FilterCatalogRunner.cpp [] []
/src/eigen/Eigen/src/Core/arch/AVX512/MathFunctions.h [] []
/src/eigen/Eigen/src/Core/arch/AVX512/MathFunctionsFP16.h [] []
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/LONG_TEST_catch_tests.cpp [] []
/src/eigen/test/eigensolver_complex.cpp [] []
/src/eigen/scripts/eigen_gen_credits.cpp [] []
/src/eigen/bench/btl/actions/action_matrix_matrix_product.hh [] []
/src/eigen/unsupported/Eigen/src/AutoDiff/AutoDiffJacobian.h [] []
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleContribs.cpp [] []
/src/rdkit/Code/GraphMol/Fingerprints/PatternFingerprints.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/ReducedGraphs/ReducedGraphs.cpp [] []
/src/rdkit/Code/ChemicalFeatures/FreeChemicalFeature.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/ForceField/MMFF/AngleBend.cpp [] []
/src/rdkit/Code/GraphMol/MolDraw2D/DrawTextFTJS.cpp [] []
/src/rdkit/Code/DataStructs/Wrap/wrap_Utils.cpp [] []
/src/eigen/test/spqr_support.cpp [] []
/src/eigen/doc/examples/CustomizingEigen_Inheritance.cpp [] []
/src/rdkit/Code/DataStructs/MultiFPBReader.h [] []
/src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp [] []
/src/eigen/Eigen/src/Core/CoreEvaluators.h [] []
/src/rdkit/Code/Catalogs/Catalog.h [] []
/src/rdkit/Code/GraphMol/SLNParse/Wrap/rdSLNParse.cpp [] []
/src/eigen/Eigen/src/Core/Select.h [] []
/src/eigen/test/nesting_ops.cpp [] []
/src/rdkit/External/pubchem_shape/Wrap/cshapealign.cpp [] []
/src/rdkit/Code/ForceField/ForceField.cpp [] []
/src/eigen/test/sparseLM.cpp [] []
/src/eigen/Eigen/src/Geometry/Scaling.h [] []
/src/rdkit/Code/GraphMol/CIPLabeler/rules/SequenceRule.cpp [] []
/src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp [] []
/src/eigen/test/bug1213.cpp [] []
/src/eigen/doc/examples/matrixfree_cg.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/test/stdlist_overload.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/rdkit/Code/GraphMol/ChemReactions/Wrap/Enumerate.cpp [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/HybridNonLinearSolver.h [] []
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/lmpar.h [] []
/src/rdkit/Code/RDGeneral/Exceptions.h ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/blas/level1_cplx_impl.h [] []
/src/rdkit/Code/ForceField/UFF/Inversion.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/Chirality.cpp [] []
/src/eigen/test/geo_quaternion.cpp [] []
/src/rdkit/Code/DataManip/MetricMatrixCalc/MetricMatrixCalc.h [] []
/src/eigen/test/float_conversion.cpp [] []
/src/rdkit/Code/DistGeom/ChiralViolationContribs.h [] []
/src/eigen/Eigen/src/Core/Stride.h [] []
/src/eigen/test/sparse_solvers.cpp [] []
/src/rdkit/Code/GraphMol/Wrap/Mol.cpp [] []
/src/rdkit/Code/GraphMol/CIPLabeler/CIPLabeler.cpp [] []
/src/eigen/Eigen/src/Core/arch/MSA/Complex.h [] []
/src/eigen/bench/btl/actions/action_ata_product.hh [] []
/src/rdkit/Code/GraphMol/SmilesParse/CanonicalizeStereoGroups.h [] []
/src/rdkit/Code/GraphMol/Atom.h [] []
/src/eigen/Eigen/src/SparseLU/SparseLU_relax_snode.h [] []
/src/rdkit/Code/GraphMol/Fingerprints/TopologicalTorsionGenerator.cpp [] []
/src/rdkit/Code/GraphMol/TautomerQuery/TautomerQuery.cpp ['rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc', 'rdkit/Code/Fuzz/mol_deserialization_fuzzer.cc'] []
/src/eigen/Eigen/src/Core/SolveTriangular.h [] []
/src/eigen/test/nomalloc.cpp [] []
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorRandom.h [] []
/src/eigen/bench/btl/generic_bench/timers/portable_perf_analyzer_old.hh [] []
/src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h [] []

Directories in report

Directory
/src/eigen/unsupported/Eigen/src/AutoDiff/
/src/rdkit/Code/GraphMol/MolStandardize/TransformCatalog/
/src/rdkit/Code/Demos/boost/smartPtrsAndIters/
/src/rdkit/Code/GraphMol/MolStandardize/AcidBaseCatalog/
/src/eigen/doc/special_examples/
/src/rdkit/Code/Geometry/Wrap/
/src/rdkit/Code/GraphMol/FilterCatalog/
/src/rdkit/Code/PgSQL/rdkit/
/src/rdkit/Code/GraphMol/Descriptors/
/src/rdkit/Code/DistGeom/
/src/eigen/bench/btl/libs/ublas/
/src/rdkit/Code/GraphMol/Depictor/Basement/
/src/eigen/Eigen/src/Core/arch/LSX/
/src/rdkit/Code/GraphMol/CIPLabeler/Wrap/
/src/rdkit/Code/Demos/boost/overloads/
/src/rdkit/Code/GraphMol/Deprotect/
/src/rdkit/Code/GraphMol/Subgraphs/
/src/rdkit/External/GA/ga/
/src/rdkit/Code/Demos/RDKit/GettingStarted/
/src/rdkit/Code/Fuzz/include/fuzzer/
/src/eigen/unsupported/Eigen/src/LevenbergMarquardt/
/src/rdkit/Code/ForceField/Wrap/
/src/eigen/unsupported/Eigen/src/Polynomials/
/src/rdkit/Code/RDBoost/Wrap/
/src/rdkit/Code/GraphMol/Deprotect/Wrap/
/src/eigen/Eigen/src/SparseCholesky/
/src/rdkit/Code/GraphMol/MolStandardize/FragmentCatalog/
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/Wrap/
/src/eigen/Eigen/src/LU/
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/Wrap/
/src/rdkit/Code/GraphMol/MolInteractionFields/Wrap/
/src/eigen/Eigen/src/OrderingMethods/
/src/rdkit/Code/Demos/boost/EBV_err/
/src/eigen/Eigen/src/misc/
/src/rdkit/Code/SimDivPickers/
/src/eigen/Eigen/src/QR/
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/
/src/eigen/Eigen/src/Householder/
/src/rdkit/Code/GraphMol/CIPLabeler/
/src/rdkit/Contrib/ConformerParser/Wrap/
/src/rdkit/Code/GraphMol/ShapeHelpers/
/src/rdkit/Code/GraphMol/CIPLabeler/configs/
/src/rdkit/External/GA/util/
/src/rdkit/Code/GraphMol/MolDraw2D/Wrap/
/src/rdkit/Code/GraphMol/MolStandardize/TautomerCatalog/
/src/rdkit/External/YAeHMOP/
/src/rdkit/Code/Numerics/EigenSolvers/
/src/rdkit/Code/GraphMol/Basement/FeatTrees/
/src/eigen/Eigen/src/Core/arch/AVX512/
/src/eigen/Eigen/src/Core/arch/ZVector/
/src/rdkit/Code/GraphMol/Abbreviations/Wrap/
/src/eigen/bench/btl/libs/eigen2/
/src/eigen/Eigen/src/IterativeLinearSolvers/
/src/rdkit/Code/GraphMol/MMPA/Wrap/
/src/rdkit/Code/GraphMol/Substruct/
/src/eigen/doc/snippets/
/src/eigen/unsupported/Eigen/src/FFT/
/src/eigen/Eigen/src/PaStiXSupport/
/src/eigen/unsupported/Eigen/src/SpecialFunctions/
/src/eigen/unsupported/test/
/src/eigen/Eigen/src/SPQRSupport/
/src/eigen/bench/btl/generic_bench/static/
/src/eigen/Eigen/src/Core/arch/MSA/
/src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/
/src/rdkit/Code/GraphMol/Fingerprints/
/src/rdkit/Code/RDBoost/
/src/eigen/bench/btl/libs/blitz/
/src/rdkit/Code/GraphMol/MarvinParse/
/src/rdkit/Code/GraphMol/MolDraw2D/
/src/rdkit/Code/GraphMol/MolTransforms/
/src/eigen/bench/btl/libs/STL/
/src/rdkit/Code/GraphMol/FileParsers/
/src/rdkit/Code/GraphMol/MMPA/
/src/rdkit/Code/RDGeneral/hash/detail/
/src/eigen/Eigen/src/MetisSupport/
/src/rdkit/Code/Demos/RDKit/Basement/TemplEnum/
/src/rdkit/Code/GraphMol/MolProcessing/Wrap/
/src/eigen/Eigen/src/KLUSupport/
/src/rdkit/Code/GraphMol/ForceFieldHelpers/
/src/rdkit/Code/GraphMol/MolStandardize/Wrap/
/src/eigen/unsupported/bench/
/src/rdkit/Code/GraphMol/MolInterchange/Wrap/
/src/rdkit/Code/GraphMol/FMCS/Wrap/
/src/eigen/bench/btl/generic_bench/
/src/rdkit/Code/Geometry/
/src/rdkit/Code/GraphMol/MolAlign/
/src/eigen/Eigen/src/Core/products/
/src/eigen/bench/btl/generic_bench/timers/
/src/rdkit/Code/GraphMol/RascalMCES/Wrap/
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/
/src/rdkit/Code/DataStructs/
/src/rdkit/Code/GraphMol/ChemReactions/Wrap/
/src/eigen/bench/btl/generic_bench/init/
/src/rdkit/Code/GraphMol/MolTransforms/Wrap/
/src/rdkit/Code/Demos/RDKit/Basement/Minimize/
/src/eigen/Eigen/src/SparseLU/
/src/rdkit/Code/GraphMol/DetermineBonds/
/src/rdkit/Code/Numerics/Alignment/Wrap/
/src/eigen/Eigen/src/Cholesky/
/src/eigen/Eigen/src/Geometry/
/src/eigen/Eigen/src/SVD/
/src/rdkit/Code/GraphMol/FragCatalog/
/src/rdkit/External/INCHI-API/
/src/eigen/Eigen/src/Core/arch/GPU/
/src/rdkit/Code/GraphMol/RascalMCES/
/src/eigen/bench/btl/generic_bench/utils/
/src/rdkit/Code/GraphMol/MolAlign/Wrap/
/src/rdkit/Code/GraphMol/StructChecker/
/src/eigen/Eigen/src/Core/arch/NEON/
/src/rdkit/Code/RDGeneral/hash/
/src/rdkit/Code/GraphMol/ChemReactions/Enumerate/
/src/eigen/doc/examples/
/src/eigen/demos/opengl/
/src/rdkit/Code/ML/Cluster/Murtagh/
/src/rdkit/Code/ChemicalFeatures/
/src/rdkit/Code/MinimalLib/
/src/eigen/bench/perf_monitoring/
/src/rdkit/Code/Demos/boost/python_objs/
/src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/
/src/rdkit/Code/GraphMol/MolEnumerator/
/src/rdkit/Code/Catalogs/
/src/rdkit/Code/GraphMol/RGroupDecomposition/
/src/rdkit/Code/GraphMol/MolCatalog/Wrap/
/src/eigen/unsupported/Eigen/CXX11/src/TensorSymmetry/
/src/rdkit/Code/GraphMol/ScaffoldNetwork/Wrap/
/src/eigen/Eigen/src/AccelerateSupport/
/src/eigen/bench/btl/libs/tvmet/
/src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/
/src/eigen/bench/tensors/
/src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/
/src/rdkit/Code/Demos/boost/cross_module/
/src/rdkit/Code/GraphMol/ChemReactions/
/src/rdkit/Code/GraphMol/MolInterchange/
/src/rdkit/Code/GraphMol/PartialCharges/
/src/rdkit/Code/Demos/RDKit/Basement/xpcom/
/src/eigen/bench/btl/libs/eigen3/
/src/rdkit/External/pubchem_shape/
/src/rdkit/Code/GraphMol/Depictor/Wrap/
/src/eigen/unsupported/Eigen/CXX11/src/Tensor/
/src/rdkit/Code/JavaWrappers/
/src/rdkit/Code/GraphMol/SLNParse/Wrap/
/src/rdkit/Code/RDStreams/
/src/rdkit/Code/ForceField/UFF/
/src/eigen/Eigen/src/Jacobi/
/src/eigen/Eigen/src/UmfPackSupport/
/src/rdkit/Code/Query/
/src/eigen/unsupported/Eigen/src/KroneckerProduct/
/src/rdkit/Code/GraphMol/FMCS/Test/
/src/rdkit/Code/DataManip/MetricMatrixCalc/Wrap/
/src/rdkit/Code/ML/InfoTheory/
/src/eigen/bench/btl/libs/BLAS/
/src/rdkit/Code/GraphMol/ScaffoldNetwork/
/src/rdkit/Code/Numerics/Alignment/
/src/rdkit/Code/GraphMol/Abbreviations/
/src/eigen/Eigen/src/Core/arch/SYCL/
/src/eigen/Eigen/src/SparseCore/
/src/rdkit/Code/GraphMol/Wrap/
/src/eigen/unsupported/Eigen/src/NonLinearOptimization/
/src/rdkit/Code/GraphMol/ReducedGraphs/
/src/eigen/Eigen/src/Core/functors/
/src/rdkit/Code/RDGeneral/
/src/eigen/Eigen/src/SparseQR/
/src/rdkit/Code/GraphMol/DetermineBonds/Wrap/
/src/rdkit/External/CoordGen/Wrap/
/src/eigen/blas/f2c/
/src/rdkit/Code/ML/InfoTheory/Wrap/
/src/rdkit/Code/Numerics/Optimizer/
/src/rdkit/Code/GraphMol/SLNParse/
/src/rdkit/Code/GraphMol/ReducedGraphs/Wrap/
/src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/
/src/eigen/unsupported/Eigen/src/Splines/
/src/eigen/lapack/
/src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/
/src/rdkit/Code/GraphMol/MolEnumerator/Wrap/
/src/rdkit/Code/GraphMol/FragCatalog/Wrap/
/src/rdkit/Code/GraphMol/ChemTransforms/
/src/rdkit/Code/Demos/RDKit/MPI/
/src/eigen/unsupported/Eigen/src/IterativeSolvers/
/src/eigen/unsupported/Eigen/src/EulerAngles/
/src/rdkit/External/CoordGen/
/src/eigen/unsupported/Eigen/src/Eigenvalues/
/src/rdkit/Code/GraphMol/TautomerQuery/
/src/rdkit/Code/SimDivPickers/Wrap/
/src/eigen/Eigen/src/Core/arch/AVX/
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/
/src/eigen/Eigen/src/Core/
/src/rdkit/Code/GraphMol/SmilesParse/
/src/eigen/Eigen/src/StlSupport/
/src/eigen/Eigen/src/CholmodSupport/
/src/eigen/blas/
/src/rdkit/Code/Demos/sqlite/
/src/eigen/bench/btl/libs/blaze/
/src/rdkit/External/INCHI-API/Wrap/
/src/rdkit/Code/GraphMol/GeneralizedSubstruct/
/src/eigen/demos/mix_eigen_and_c/
/src/eigen/Eigen/src/Core/arch/HVX/
/src/rdkit/Contrib/PBF/
/src/rdkit/Code/Features/
/src/rdkit/Code/GraphMol/Fingerprints/Wrap/
/src/rdkit/Code/Demos/RDKit/Draw/
/src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/
/src/rdkit/External/AvalonTools/Wrap/
/src/eigen/Eigen/src/Core/arch/SSE/
/src/rdkit/Code/GraphMol/MolDraw2D/Qt/Wrap/
/src/rdkit/Code/DistGeom/Wrap/
/src/rdkit/Code/DataManip/MetricMatrixCalc/
/src/eigen/unsupported/Eigen/src/MatrixFunctions/
/src/rdkit/Code/ForceField/
/src/rdkit/Code/ChemicalFeatures/Wrap/
/src/rdkit/Code/GraphMol/
/src/rdkit/Code/GraphMol/MolHash/Wrap/
/src/rdkit/Code/GraphMol/SynthonSpaceSearch/Wrap/
/src/rdkit/Code/Fuzz/
/src/rdkit/Code/GraphMol/Descriptors/Wrap/
/src/rdkit/Code/GraphMol/DistGeomHelpers/
/src/rdkit/Code/GraphMol/EnumerateStereoisomers/
/src/eigen/unsupported/Eigen/src/BVH/
/src/eigen/unsupported/Eigen/src/SparseExtra/
/src/rdkit/External/FreeSASA/Wrap/
/src/rdkit/External/pubchem_shape/Wrap/
/src/eigen/bench/spbench/
/src/eigen/bench/btl/libs/tensors/
/src/eigen/bench/btl/libs/mtl4/
/src/rdkit/Code/GraphMol/MolStandardize/
/src/rdkit/Code/GraphMol/StructChecker/Wrap/
/src/eigen/unsupported/doc/examples/
/src/eigen/Eigen/src/Core/util/
/src/rdkit/Code/GraphMol/SubstructLibrary/
/src/rdkit/Code/GraphMol/MolCatalog/
/src/rdkit/Code/GraphMol/CIPLabeler/rules/
/src/rdkit/Code/GraphMol/FMCS/
/src/eigen/unsupported/Eigen/src/SpecialFunctions/arch/GPU/
/src/rdkit/External/AvalonTools/
/src/rdkit/Code/GraphMol/MolProcessing/
/src/eigen/scripts/
/src/eigen/Eigen/src/Eigenvalues/
/src/eigen/bench/
/src/rdkit/Code/Numerics/
/src/eigen/Eigen/src/SuperLUSupport/
/src/eigen/bench/btl/libs/gmm/
/src/eigen/Eigen/src/Core/arch/Default/
/src/rdkit/Code/GraphMol/MolHash/
/src/eigen/Eigen/src/PardisoSupport/
/src/rdkit/Code/ML/Data/
/src/eigen/demos/mandelbrot/
/src/rdkit/Code/GraphMol/Depictor/
/src/eigen/Eigen/src/ThreadPool/
/src/rdkit/External/FreeSASA/
/src/rdkit/Code/GraphMol/RGroupDecomposition/Wrap/
/src/eigen/bench/btl/actions/
/src/rdkit/Code/GraphMol/MolInteractionFields/
/src/rdkit/Code/DataStructs/Wrap/
/src/rdkit/Code/GraphMol/GenericGroups/
/src/rdkit/External/YAeHMOP/Wrap/
/src/eigen/Eigen/src/Core/arch/SVE/
/src/eigen/failtest/
/src/rdkit/Code/GraphMol/FilterCatalog/Wrap/
/src/eigen/bench/btl/data/
/src/rdkit/Code/GraphMol/TautomerQuery/Wrap/
/src/rdkit/Code/Demos/RDKit/Draw/qtDemo/
/src/rdkit/Code/GraphMol/Trajectory/
/src/rdkit/Code/GraphMol/PartialCharges/Wrap/
/src/eigen/test/
/src/eigen/Eigen/src/Core/arch/AltiVec/
/src/rdkit/Code/GraphMol/MolChemicalFeatures/
/src/eigen/unsupported/Eigen/src/NumericalDiff/
/src/rdkit/Code/GraphMol/SubstructLibrary/Wrap/
/src/rdkit/Docs/Book/C++Examples/
/src/rdkit/Code/Demos/boost/numpy/
/src/rdkit/Code/ForceField/MMFF/
/src/rdkit/Contrib/ConformerParser/

Sink analyser for CWEs

This section contains multiple tables, each table contains a list of sink functions/methods found in the project for one of the CWE supported by the sink analyser, together with information like which fuzzers statically reach the sink functions/methods and possible call path to that sink functions/methods if it is not statically reached by any fuzzers. Column 1 is the function/method name of the sink functions/methods found in the project. Column 2 lists all fuzzers (or no fuzzers at all) that have covered that particular function method statically. Column 3 shows a list of possible call paths to reach the specific function/method call if none of the fuzzers cover the target function/method calls. Lastly, column 4 shows possible fuzzer blockers that prevent an existing fuzzer from reaching the target sink functions/methods dynamically.

Sink functions/methods found for CWE787

Target sink Reached by fuzzer Function call path Possible branch blockers
memcpy [] Path 1
Path 2

N/A
memset ['/src/rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] N/A
Blocker function Arguments type Return type Constants touched
AvalonTools::getCountFp
in /src/rdkit/External/AvalonTools/AvalonTools.cpp:48
['struct reaccs_molecule_t*', 'unsigned int', 'bool', 'unsigned int'] int []
RDKit::DiscreteValueVect
in /src/rdkit/Code/DataStructs/DiscreteValueVect.h:24
[] class RDKIT_DATASTRUCTS_EXPORT []
cleanupRDKitCache
in /src/rdkit/Code/PgSQL/rdkit/cache.c:255
['void*'] void []
layered_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:219
[] Datum []
rdkit_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:237
[] Datum []
morganbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:255
[] Datum []
featmorganbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:273
[] Datum []
atompairbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:291
[] Datum []
torsionbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:309
[] Datum []
maccs_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:327
[] Datum []
avalon_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:345
[] Datum []
gmol_consistent
in /src/rdkit/Code/PgSQL/rdkit/rdkit_gist.c:458
[] Datum []
mol_substruct
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:101
[] Datum []
RegisterListConverter
in /src/rdkit/Code/RDBoost/Wrap.h:114
[] void []
mol_substruct_chiral
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:131
[] Datum []
mol_rsubstruct
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:146
[] Datum []
mol_rsubstruct_query
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:161
[] Datum []
mol_rsubstruct_chiral
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:176
[] Datum []
mol_substruct_count
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:191
[] Datum []
mol_substruct_count_chiral
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:206
[] Datum []
mol_xq_substruct
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:222
[] Datum []
mol_xq_rsubstruct
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:238
[] Datum []
mol_xq_substruct_query
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:254
[] Datum []
mol_xq_rsubstruct_query
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:269
[] Datum []
mol_formula
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:340
[] Datum []
mol_inchi
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:359
[] Datum []
mol_inchikey
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:380
[] Datum []
mol_murckoscaffold
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:400
[] Datum []
mol_nm_hash
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:418
[] Datum []
mol_adjust_query_properties
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:435
[] Datum []
mol_to_svg
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:455
[] Datum []
mol_to_xqmol
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:475
[] Datum []
fmcs_mol2s_transition
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:551
[] Datum []
mol_out
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:79
[] Datum []
mol_send
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:94
[] Datum []
mol_to_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:208
[] Datum []
mol_to_v3kctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:227
[] Datum []
mol_to_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:246
[] Datum []
mol_to_cxsmiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:262
[] Datum []
mol_to_smarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:278
[] Datum []
mol_to_cxsmarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:294
[] Datum []
mol_to_json
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:344
[] Datum []
qmol_out
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:400
[] Datum []
morgan_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:268
[] Datum []
featmorgan_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:285
[] Datum []
atompair_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:302
[] Datum []
torsion_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:319
[] Datum []
xqmol_out
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:452
[] Datum []
xqmol_send
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:467
[] Datum []
bfp_tanimoto_sml
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:83
[] Datum []
bfp_tversky_sml
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:100
[] Datum []
bfp_tanimoto_dist
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:119
[] Datum []
bfp_tanimoto_sml_op
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:137
[] Datum []
bfp_dice_sml
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:154
[] Datum []
bfp_dice_dist
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:172
[] Datum []
bfp_dice_sml_op
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:190
[] Datum []
bfp_size
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:207
[] Datum []
gbfp_consistent
in /src/rdkit/Code/PgSQL/rdkit/bfp_gist.c:493
[] Datum []
gbfp_distance
in /src/rdkit/Code/PgSQL/rdkit/bfp_gist.c:588
[] Datum []
bfp_to_binary_text
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:518
[] Datum []
gsfp_consistent
in /src/rdkit/Code/PgSQL/rdkit/rdkit_gist.c:675
[] Datum []
sfp_tanimoto_sml
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:83
[] Datum []
sfp_tanimoto_sml_op
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:101
[] Datum []
gmm_interface::axpy
in /src/eigen/bench/btl/libs/gmm/gmm_interface.hh:89
['real', 'gene_vector', 'gene_vector', 'int'] void []
gmm_interface::axpby
in /src/eigen/bench/btl/libs/gmm/gmm_interface.hh:93
['real', 'gene_vector', 'real', 'gene_vector', 'int'] void []
sfp_subtract
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:247
[] Datum []
gslfp_consistent
in /src/rdkit/Code/PgSQL/rdkit/low_gist.c:351
[] Datum []
reaction_structural_bfp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:365
[] Datum []
reaction_substruct
in /src/rdkit/Code/PgSQL/rdkit/rxn_op.c:60
[] Datum []
reaction_rsubstruct
in /src/rdkit/Code/PgSQL/rdkit/rxn_op.c:75
[] Datum []
reaction_substructFP
in /src/rdkit/Code/PgSQL/rdkit/rxn_op.c:90
[] Datum []
reaction_rsubstructFP
in /src/rdkit/Code/PgSQL/rdkit/rxn_op.c:105
[] Datum []
reaction_to_svg
in /src/rdkit/Code/PgSQL/rdkit/rxn_op.c:142
[] Datum []
greaction_consistent
in /src/rdkit/Code/PgSQL/rdkit/rdkit_gist.c:731
[] Datum []
reaction_out
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:606
[] Datum []
reaction_send
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:621
[] Datum []
reaction_to_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:691
[] Datum []
reaction_to_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:707
[] Datum []
reaction_to_smarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:722
[] Datum []
reaction_difference_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:337
[] Datum []
real_qz
in /src/eigen/test/real_qz.cpp:16
['MatrixType'] void []
schur
in /src/eigen/test/schur_complex.cpp:15
[] void []
tiny_blitz_interface::matrix_matrix_product
in /src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh:82
['gene_matrix', 'gene_matrix', 'gene_matrix', 'int'] void []
tiny_blitz_interface::matrix_vector_product
in /src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh:86
['gene_matrix', 'gene_vector', 'gene_vector', 'int'] void []
lu_non_invertible
in /src/eigen/test/lu.cpp:21
[] void []
product_extra
in /src/eigen/test/product_extra.cpp:13
['MatrixType'] void []
quaternion
in /src/eigen/test/geo_quaternion.cpp:47
[] void []
check_stdlist_transform
in /src/eigen/test/stdlist.cpp:44
[] void []
check_stdlist_quaternion
in /src/eigen/test/stdlist.cpp:71
[] void []
integer_type_tests
in /src/eigen/test/integer_types.cpp:46
['MatrixType'] void []
eigensolver
in /src/eigen/test/eigensolver_complex.cpp:69
['MatrixType'] void []
bdcsvd_method
in /src/eigen/test/bdcsvd.cpp:26
[] void []
check_stddeque_transform
in /src/eigen/test/stddeque.cpp:44
[] void []
check_stddeque_quaternion
in /src/eigen/test/stddeque.cpp:71
[] void []
inverse_permutation_4x4
in /src/eigen/test/prec_inverse_4x4.cpp:15
[] void []
selfadjointeigensolver
in /src/eigen/test/eigensolver_selfadjoint.cpp:65
['MatrixType'] void []
test_simplicial_cholesky_T
in /src/eigen/test/simplicial_cholesky.cpp:13
[] void []
test_cholmod_T
in /src/eigen/test/cholmod_support.cpp:67
[] void []
test_umfpack_support_T
in /src/eigen/test/umfpack_support.cpp:16
[] void []
test_sparselu_T
in /src/eigen/test/sparselu.cpp:22
[] void []
array_real
in /src/eigen/test/array_cwise.cpp:768
['ArrayType'] void []
array_complex
in /src/eigen/test/array_cwise.cpp:922
['ArrayType'] void []
Eigen::LevenbergMarquardt ::lmstr1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/LevenbergMarquardt.h:328
['FVectorType', 'Scalar'] LevenbergMarquardtSpace::Status []
Eigen::LevenbergMarquardt ::lmder1
in /src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LevenbergMarquardt.h:324
['FVectorType', 'Scalar'] LevenbergMarquardtSpace::Status []
Eigen::MatrixPower ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h:444
['ResultType', 'RealScalar'] void []
Eigen::SparseQR ::analyzePattern
in /src/eigen/Eigen/src/SparseQR/SparseQR.h:314
['MatrixType'] void []
Eigen::SparseQR ::factorize
in /src/eigen/Eigen/src/SparseQR/SparseQR.h:356
['MatrixType'] void []
Eigen::SparseLU ::factorize
in /src/eigen/Eigen/src/SparseLU/SparseLU.h:611
['MatrixType'] void []
Eigen::IncompleteCholesky::_solve_impl
in /src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteCholesky.h:150
['Rhs', 'Dest'] void []
Eigen::IncompleteLUT ::analyzePattern
in /src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteLUT.h:240
['MatrixType_'] void []
Eigen::PartialPivLU ::reconstructedMatrix
in /src/eigen/Eigen/src/LU/PartialPivLU.h:525
[] MatrixType []
Eigen::FullPivLU ::reconstructedMatrix
in /src/eigen/Eigen/src/LU/FullPivLU.h:569
[] MatrixType []
alignedboxNonIntegralRotatable
in /src/eigen/test/geo_alignedbox.cpp:296
['BoxType'] void []
Eigen::Transform ::computeRotationScaling
in /src/eigen/Eigen/src/Geometry/Transform.h:1052
['RotationMatrixType*', 'ScalingMatrixType*'] EIGEN_DEVICE_FUNC []
Eigen::Transform ::computeScalingRotation
in /src/eigen/Eigen/src/Geometry/Transform.h:1083
['ScalingMatrixType*', 'RotationMatrixType*'] EIGEN_DEVICE_FUNC []
miscMatrices
in /src/eigen/test/miscmatrices.cpp:13
['MatrixType'] void []
diagonalmatrices
in /src/eigen/test/diagonalmatrices.cpp:18
['MatrixType'] void []
check_stdvector_quaternion
in /src/eigen/test/stdvector.cpp:78
[] void []
jacobisvd_method
in /src/eigen/test/jacobisvd.cpp:23
[] void []
run_test
in /src/eigen/test/umeyama.cpp:83
['int', 'int'] void []
svd_preallocate
in /src/eigen/test/svd_common.h:353
[] void []
sparse_basic
in /src/eigen/test/sparse_basic.cpp:25
['SparseMatrixType'] void []
Eigen::createRandomPIMatrixOfRank
in /src/eigen/test/random_matrix_helper.h:60
['Index', 'Index', 'Index', 'MatrixType'] void []
Eigen::generateRandomMatrixSvs
in /src/eigen/test/random_matrix_helper.h:169
['RealScalarVectorType', 'Index', 'Index', 'MatrixType'] void []
test_2856
in /src/eigen/test/bicgstab.cpp:30
[] void []
run_fixed_size_test
in /src/eigen/test/umeyama.cpp:112
['int'] void []
cholesky_cplx
in /src/eigen/test/cholesky.cpp:271
['MatrixType'] void []
Action_cholesky::calculate
in /src/eigen/bench/btl/actions/action_cholesky.hh:83
[] void []
non_projective_only
in /src/eigen/test/geo_transformations.cpp:28
[] void []
transformations
in /src/eigen/test/geo_transformations.cpp:87
[] void []
transformations_no_scale
in /src/eigen/test/geo_transformations.cpp:613
[] void []
rotate4DZWAxis
in /src/eigen/test/geo_alignedbox.cpp:197
['Scalar'] Rotation []
test_non_spd
in /src/eigen/test/incomplete_cholesky.cpp:57
[] void []
GpuHelper::pushProjectionMode2D
in /src/eigen/demos/opengl/gpuhelper.cpp:28
['ProjectionMode2D'] void []
GpuHelper::drawVector
in /src/eigen/demos/opengl/gpuhelper.cpp:48
['Vector3f', 'Vector3f', 'Color', 'float'] void []
GpuHelper::drawVectorBox
in /src/eigen/demos/opengl/gpuhelper.cpp:67
['Vector3f', 'Vector3f', 'Color', 'float'] void []
randomTest
in /src/eigen/unsupported/test/matrix_exponential.cpp:87
['MatrixType', 'double'] void []
Eigen::internal::idrs
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRS.h:58
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index', 'bool', 'typename Dest::RealScalar', 'bool'] bool []
Eigen::internal::idrstabl
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRSTABL.h:46
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index', 'Index'] bool []
Eigen::internal::companion::denseMatrix
in /src/eigen/unsupported/Eigen/src/Polynomials/Companion.h:80
[] DenseCompanionMatrixType []
Eigen::matrix_sqrt_quasi_triangular
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixSquareRoot.h:172
['MatrixType', 'ResultType'] void []
Eigen::internal::matrix_exp_pade3
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:76
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade5
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:92
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade7
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:109
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade9
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:127
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade13
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:148
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade17
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:186
['MatA', 'MatU', 'MatV'] void []
Eigen::MatrixPowerAtomic ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h:139
['ResultType'] void []
Eigen::internal::matrix_function_compute_mu
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h:53
['MatrixType'] typename NumTraits ::Real []
Eigen::internal::MatrixFunctionAtomic ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h:63
['MatrixType'] MatrixType []
Eigen::internal::matrix_log_compute_big
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixLogarithm.h:226
['MatrixType', 'MatrixType'] void []
Eigen::CompleteOrthogonalDecomposition::matrixZ
in /src/eigen/Eigen/src/QR/CompleteOrthogonalDecomposition.h:151
[] MatrixType []
&ComplexSchur ::compute(constEigenBase &matrix,boolcomputeU)
in /src/eigen/Eigen/src/Eigenvalues/ComplexSchur.h:314
['EigenBase ', 'bool'] ComplexSchur []
Eigen::RealQZ ::hessenbergTriangular
in /src/eigen/Eigen/src/Eigenvalues/RealQZ.h:217
[] void []
testVectorType
in /src/eigen/test/nullary.cpp:62
['VectorType'] void []
test_autodiff_hessian
in /src/eigen/unsupported/test/autodiff.cpp:224
[] void []
Eigen::internal::gmres
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/GMRES.h:59
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'Index', 'typename Dest::RealScalar'] bool []
operator()(constInputType&x,ValueType*v,JacobianType*_jac,constParamsType&...Params)const
in /src/eigen/unsupported/Eigen/src/AutoDiff/AutoDiffJacobian.h:47
['InputType', 'ValueType*', 'JacobianType*'] void []
eulerangles
in /src/eigen/test/geo_eulerangles.cpp:97
[] void []
eulerangles_manual
in /src/eigen/unsupported/test/EulerAngles.cpp:185
[] void []
eulerangles_rand
in /src/eigen/unsupported/test/EulerAngles.cpp:217
[] void []
Camera::right
in /src/eigen/demos/opengl/camera.cpp:79
[] Vector3f []
RenderingWidget::paintGL
in /src/eigen/demos/opengl/quaternion_demo.cpp:407
[] void []
RenderingWidget::mouseMoveEvent
in /src/eigen/demos/opengl/quaternion_demo.cpp:359
['QMouseEvent*'] void []
test_autodiff_scalar
in /src/eigen/unsupported/test/autodiff.cpp:190
[] void []
test_autodiff_vector
in /src/eigen/unsupported/test/autodiff.cpp:201
[] void []
check_atan2
in /src/eigen/unsupported/test/autodiff_scalar.cpp:19
[] void []
check_hyperbolic_functions
in /src/eigen/unsupported/test/autodiff_scalar.cpp:40
[] void []
Eigen::AngleAxis::Identity
in /src/eigen/Eigen/src/Geometry/AngleAxis.h:151
[] EIGEN_DEVICE_FUNC []
Camera::localTranslate
in /src/eigen/demos/opengl/camera.cpp:150
['Vector3f'] void []
Camera::localRotate
in /src/eigen/demos/opengl/camera.cpp:135
['Quaternionf'] void []
Camera::zoom
in /src/eigen/demos/opengl/camera.cpp:142
['float'] void []
MatrixBase ::UnitW
in /src/eigen/Eigen/src/Core/CwiseNullaryOp.h:937
[] typename MatrixBase ::BasisReturnType []
Eigen::PartialPivLU::rcond
in /src/eigen/Eigen/src/LU/PartialPivLU.h:190
[] RealScalar []
Eigen::FullPivLU::rcond
in /src/eigen/Eigen/src/LU/FullPivLU.h:256
[] RealScalar []
Eigen::LLT::rcond
in /src/eigen/Eigen/src/Cholesky/LLT.h:152
[] RealScalar []
Eigen::LDLT::rcond
in /src/eigen/Eigen/src/Cholesky/LDLT.h:206
[] RealScalar []
Eigen::SkewSymmetricBase::exponential
in /src/eigen/Eigen/src/Core/SkewSymmetricMatrix3.h:75
[] void []
Eigen::umeyama
in /src/eigen/Eigen/src/Geometry/Umeyama.h:90
['MatrixBase ', 'MatrixBase '] typename internal::umeyama_transform_matrix_type ::type []
Eigen::Transform::Identity
in /src/eigen/Eigen/src/Geometry/Transform.h:519
[] EIGEN_DEVICE_FUNC []
BDCSVD ::copyUV
in /src/eigen/Eigen/src/SVD/BDCSVD.h:422
['HouseholderU', 'HouseholderV', 'NaiveU', 'NaiveV'] void []
RDKit::ResonanceMolSupplier::ResonanceMolSupplier
in /src/rdkit/Code/GraphMol/Resonance.cpp:1348
['ROMol', 'unsigned int', 'unsigned int'] void []
RDKit::MurckoDecompose
in /src/rdkit/Code/GraphMol/ChemTransforms/ChemTransforms.cpp:777
['ROMol'] ROMol []
RDKit::AtomPair::AtomPairEnvGenerator ::getEnvironments
in /src/rdkit/Code/GraphMol/Fingerprints/AtomPairGenerator.cpp:143
['ROMol', 'FingerprintArguments*', 'std::vector *', 'std::vector *', 'int', 'AdditionalOutput*'] std::vector *> []
testIssue276
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:674
[] void []
testIssue285
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:736
[] void []
testIssue284
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:689
[] void []
testIssue215
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:392
[] void []
test15Dists
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:470
[] void []
testOrdering
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:562
[] void []
testIssue227
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:581
[] void []
testIssue236
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:606
[] void []
testIssue244
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:631
[] void []
testIssue251
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:661
[] void []
testIssue355
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:769
[] void []
testIssue3238580
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1090
[] void []
testGithub696
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1498
[] void []
testGithub697
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1520
[] void []
testProvideBoundsMatrix
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2175
[] void []
testHydrogenBondBasics
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2346
[] void []
RDKit::getMolBoundsMatrix
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:223
['ROMol'] PyObject []
RDKit::getDistanceMatrix
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:496
['ROMol'] PyObject []
RDKit::RascalMCES::RascalResult::applyMaxFragSep
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:386
[] void []
RDKit::RascalMCES::RascalResult::getMaxDeltaAtomAtomDist
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:648
[] int []
RDKit::RascalMCES::minFragSeparation
in /src/rdkit/Code/GraphMol/RascalMCES/RascalMCES.cpp:705
['ROMol', 'ROMol', 'std::vector ', 'int', 'int'] int []
RDDepict::EmbeddedFrag::matchToTemplate
in /src/rdkit/Code/GraphMol/Depictor/EmbeddedFrag.cpp:456
['RDKit::INT_VECT', 'unsigned int'] bool []
RDKit::MolOps::getAdjacencyMatrix
in /src/rdkit/Code/GraphMol/Matrices.cpp:289
['ROMol', 'bool', 'int', 'bool', 'char*', 'boost::dynamic_bitset<>*'] double []
testAssignStereochemistryFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:2667
[] void []
RDKit::determineBonds
in /src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp:495
['RWMol', 'bool', 'int', 'double', 'bool', 'bool', 'bool', 'bool', 'size_t'] void []
testSFNetIssue2951221
in /src/rdkit/Code/GraphMol/molopstest.cpp:3701
[] void []
testGithubIssue717
in /src/rdkit/Code/GraphMol/molopstest.cpp:6457
[] void []
testGithubIssue607
in /src/rdkit/Code/GraphMol/molopstest.cpp:7343
[] void []
testChiralityFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:1100
[] void []
testIssue2705543
in /src/rdkit/Code/GraphMol/testChirality.cpp:1715
[] void []
testDoubleBondStereoInRings
in /src/rdkit/Code/GraphMol/testChirality.cpp:2703
[] void []
TestAssignChiralTypesFromMolParity::TestAssignChiralTypesFromMolParity
in /src/rdkit/Code/GraphMol/testChirality.cpp:2800
['ROMol'] void []
RDKit::v2::MarvinParser::MarvinCMLReader::parseReaction
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinParser.cpp:92
['boost::property_tree::ptree', 'boost::property_tree::ptree'] std::unique_ptr []
testGithub563
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1412
[] void []
testGithub568
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1431
[] void []
testSmiles1
in /src/rdkit/Code/GraphMol/testChirality.cpp:336
[] void []
testChiralityCleanup
in /src/rdkit/Code/GraphMol/testChirality.cpp:727
[] void []
testGithub608
in /src/rdkit/Code/GraphMol/test1.cpp:1318
[] void []
testGithub6370
in /src/rdkit/Code/GraphMol/test1.cpp:1699
[] void []
RDKit::v1::RxnSmartsToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:114
['std::string'] ChemicalReaction []
operator""_rxnsmarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:391
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::PNGStringToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:339
['std::string'] ChemicalReaction []
RDKit::v1::PNGFileToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:344
['std::string'] ChemicalReaction []
RDKit::v1::PNGStreamToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:334
['std::istream'] ChemicalReaction []
operator""_rxnsmiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:402
['char*', 'size_t'] std::unique_ptr []
RDMIF::HBond::HBond
in /src/rdkit/Code/GraphMol/MolInteractionFields/MIFDescriptors.cpp:614
['RDKit::ROMol', 'int', 'std::string', 'bool', 'double'] void []
testIssue256
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1563
[] void []
fmcs_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:503
[] Datum []
RDKitImpl::MolFromSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDKitImpl.cpp:25
['char*', 'IRDMolecule**'] NS_IMETHODIMP []
smilesToBlob
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:146
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
test10
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1188
[] void []
test12
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1268
[] void []
testIssue277
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1712
[] void []
RDKitSV::RDKitSVMainWindow::RDKitSVMainWindow
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:51
['int', 'char**'] void []
RDKitSV::RDKitSVMainWindow::slot_read_mols
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:484
[] void []
RDDepict::CoordinateTemplates::setRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:85
['std::string'] void []
RDDepict::CoordinateTemplates::addRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:96
['std::string'] void []
operator""_smiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:237
['char*', 'size_t'] std::unique_ptr []
testKappa2
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1390
[] void []
testKappa3
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1443
[] void []
RDKit::v2::FileParsers::TDTMolSupplier::next
in /src/rdkit/Code/GraphMol/FileParsers/TDTMolSupplier.cpp:263
[] std::unique_ptr []
testIssue3525000
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:550
[] void []
RDKit::v2::FileParsers::build_mol
in /src/rdkit/Code/GraphMol/FileParsers/MaeMolSupplier.cpp:452
['RWMol', 'mae::Block', 'bool', 'bool'] void []
RDKit::ParseV3000RxnBlock
in /src/rdkit/Code/GraphMol/ChemReactions/MDLParser.cpp:177
['std::istream', 'unsigned int', 'MolFileParserParams', 'std::unique_ptr '] void []
RDKit::v2::FileParsers::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:1303
['std::string', 'MolFileParserParams', 'MolFromSCSRParams'] std::unique_ptr []
RDKit::MolFromSCSRFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:200
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:174
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::v2::FileParsers::MolFromSCSRMolConverter::convert
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:770
[] std::unique_ptr []
RDKit::MolStandardize::Operations::parse
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:95
['std::string', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
testMolFileGithub8265
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:1633
[] void []
RDKit::v1::MolBlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:157
['std::string'] RWMol []
operator""_ctab(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:492
['char*', 'size_t'] std::unique_ptr []
testConstrainedCoords
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:836
[] void []
testPBFEdges
in /src/rdkit/Code/GraphMol/Descriptors/testPBF.cpp:56
[] void []
RDKit::v2::FileParsers::MultithreadedSDMolSupplier::processMoleculeRecord
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.cpp:246
['std::string', 'unsigned int'] RWMol []
RDKit::v1::Mol2BlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:355
['std::string'] RWMol []
operator""_mol2(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:501
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::Mol2FileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:303
['std::string'] RWMol []
testIssue114
in /src/rdkit/Code/GraphMol/FileParsers/testMol2ToMol.cpp:312
['std::string'] void []
RunTests
in /src/rdkit/Code/GraphMol/FileParsers/test1.cpp:5425
[] void []
RDKit::parsePdbBlock
in /src/rdkit/Code/GraphMol/FileParsers/PDBParser.cpp:549
['char*', 'bool', 'bool', 'unsigned int', 'bool'] std::unique_ptr []
hs1
in /src/rdkit/Code/GraphMol/hanoitest.cpp:77
['std::vector >'] void []
_renumberTest2
in /src/rdkit/Code/GraphMol/hanoitest.cpp:932
['ROMol*', 'std::string', 'unsigned int'] void []
RDKit::Chirality::runCleanup
in /src/rdkit/Code/GraphMol/FindStereo.cpp:1035
['ROMol', 'bool', 'bool'] std::vector []
RDKit::Canon::compareRingAtomsConcerningNumNeighbors
in /src/rdkit/Code/GraphMol/new_canon.cpp:148
['Canon::canon_atom*', 'unsigned int', 'ROMol'] void []
RDKit::MolFragmentToCXSmiles
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesWrite.cpp:1026
['ROMol', 'SmilesWriteParams', 'std::vector ', 'std::vector *', 'std::vector *', 'std::vector *'] std::string []
RDKit::CanonicalRankAtomsInFragment
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:481
['ROMol', 'python::object', 'python::object', 'python::object'] std::vector []
testOneAtropisomersCanon
in /src/rdkit/Code/GraphMol/SmilesParse/cxsmiles_test.cpp:854
['SmilesTest*'] void []
RDKit::canonicalizeStereoGroupsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:907
['ROMol', 'RDKit::StereoGroupAbsOptions', 'unsigned int'] ROMol []
RDKit::findMesoHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:1088
['ROMol', 'bool', 'bool'] python::object []
test7a
in /src/rdkit/Code/GraphMol/hanoitest.cpp:971
[] void []
testBondDirRemoval
in /src/rdkit/Code/GraphMol/testChirality.cpp:1653
[] void []
testIssue1735
in /src/rdkit/Code/GraphMol/testChirality.cpp:2761
[] void []
testGithubIssue3
in /src/rdkit/External/INCHI-API/test.cpp:163
[] void []
testGithubIssue1572
in /src/rdkit/External/INCHI-API/test.cpp:585
[] void []
testGithubIssue8
in /src/rdkit/External/INCHI-API/test.cpp:198
[] void []
testGithubIssue40
in /src/rdkit/External/INCHI-API/test.cpp:234
[] void []
testGithubIssue67
in /src/rdkit/External/INCHI-API/test.cpp:254
[] void []
testGithubIssue68
in /src/rdkit/External/INCHI-API/test.cpp:273
[] void []
testGithubIssue437
in /src/rdkit/External/INCHI-API/test.cpp:336
[] void []
testGithubIssue562
in /src/rdkit/External/INCHI-API/test.cpp:541
[] void []
testGithub3645
in /src/rdkit/External/INCHI-API/test.cpp:827
[] void []
testGithub6172
in /src/rdkit/External/INCHI-API/test.cpp:887
[] void []
mol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:45
[] Datum []
mol_from_smarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:157
[] Datum []
mol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:174
[] Datum []
qmol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:191
[] Datum []
qmol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:382
[] Datum []
mol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:112
[] Datum []
qmol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:135
[] Datum []
BuildSimpleMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:33
[] void []
CleanupMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:205
[] void []
runMolFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:50
['std::string'] void []
runSDFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:63
['std::string'] void []
test9
in /src/rdkit/Code/GraphMol/Substruct/test1.cpp:540
[] void []
testSFIssue1836576
in /src/rdkit/Code/GraphMol/molopstest.cpp:2732
[] void []
testSFIssue1894348
in /src/rdkit/Code/GraphMol/molopstest.cpp:2939
[] void []
testAromaticityEdges
in /src/rdkit/Code/GraphMol/molopstest.cpp:2985
[] void []
testSFNetIssue2313979
in /src/rdkit/Code/GraphMol/molopstest.cpp:3618
[] void []
testSanitizeNonringAromatics
in /src/rdkit/Code/GraphMol/molopstest.cpp:3664
[] void []
testSFNetIssue3525076
in /src/rdkit/Code/GraphMol/molopstest.cpp:4141
[] void []
testSFNetIssue249
in /src/rdkit/Code/GraphMol/molopstest.cpp:4677
[] void []
testGithubIssue754
in /src/rdkit/Code/GraphMol/molopstest.cpp:6762
[] void []
testGithub1605
in /src/rdkit/Code/GraphMol/molopstest.cpp:7515
[] void []
testGithub1622
in /src/rdkit/Code/GraphMol/molopstest.cpp:7536
[] void []
testGithub1703
in /src/rdkit/Code/GraphMol/molopstest.cpp:7659
[] void []
testGithub1614
in /src/rdkit/Code/GraphMol/molopstest.cpp:7688
[] void []
testGithub1810
in /src/rdkit/Code/GraphMol/molopstest.cpp:7896
[] void []
testIsRingFused
in /src/rdkit/Code/GraphMol/molopstest.cpp:8590
[] void []
testAdjustQueryProperties
in /src/rdkit/Code/GraphMol/molopstest.cpp:5768
[] void []
RDKit::Abbreviations::Utils::parseLinkers
in /src/rdkit/Code/GraphMol/Abbreviations/Abbreviations.h:95
['std::string'] std::vector []
JSMolBase::condense_abbreviations
in /src/rdkit/Code/MinimalLib/minilib.cpp:485
['double', 'bool'] std::string []
JSMolBase::condense_abbreviations_from_defs
in /src/rdkit/Code/MinimalLib/minilib.cpp:497
['std::string', 'double', 'bool'] std::string []
RDKit::adjustQueryPropertiesHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:880
['ROMol', 'python::object'] ROMol []
testGenericQueries
in /src/rdkit/Code/GraphMol/GenericGroups/generic_tests.cpp:836
[] void []
RDDepict::prepareTemplateForRGroups
in /src/rdkit/Code/GraphMol/Depictor/DepictUtils.cpp:542
['RDKit::RWMol'] std::unique_ptr []
RDKit::ResonanceMolSupplier::assignBondsFormalCharges
in /src/rdkit/Code/GraphMol/Resonance.cpp:1831
['std::vector '] ROMol []
testIssue164
in /src/rdkit/Code/GraphMol/testPickler.cpp:150
[] void []
MolOps::Hybridizations::Hybridizations(constROMol&mol)
in /src/rdkit/Code/GraphMol/MolOps.cpp:459
['ROMol'] void []
testGetMolFrags
in /src/rdkit/Code/GraphMol/molopstest.cpp:5496
[] void []
RDKit::RxnMolToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/MoleculeParser.cpp:71
['ROMol'] ChemicalReaction []
RDKit::addReactionToPNGStringHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:490
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionToPNGFileHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:504
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:266
['ChemicalReaction', 'std::vector >'] void []
RDKit::ChemicalReactionToCXRxnSmarts
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:157
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::ChemicalReactionToCXRxnSmiles
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:164
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
~Tempfile()
in /src/rdkit/External/YAeHMOP/EHTTools.cpp:53
[] void []
RDKit::MolStandardize::LargestFragmentChooser::choose
in /src/rdkit/Code/GraphMol/MolStandardize/Fragment.cpp:181
['ROMol'] ROMol []
RDKit::MolStandardize::FragmentValidation::validate
in /src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp:87
['ROMol', 'bool'] std::vector []
RDKit::MolStandardize::Normalizer::normalize
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:156
['ROMol'] ROMol []
RDKit::MolHash::SplitMolecule
in /src/rdkit/Code/GraphMol/MolHash/normalize.cpp:53
['RWMol*', 'std::vector '] void []
testFragmentOnSomeBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1815
[] void []
RDKit::deleteSubstructs
in /src/rdkit/Code/GraphMol/ChemTransforms/ChemTransforms.cpp:103
['ROMol', 'ROMol', 'bool', 'bool'] ROMol []
testMACCS
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2301
[] void []
testGitHubIssue195
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2845
[] void []
test_fingerprints
in /src/rdkit/Code/MinimalLib/cffi_test.c:648
[] void []
test_partial_sanitization
in /src/rdkit/Code/MinimalLib/cffi_test.c:2151
[] void []
JSMolBase::get_maccs_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:284
[] std::string []
get_maccs_fp_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:335
['JSMolBase'] emscripten::val []
computeNMMolHash
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:2124
['CROMol', 'char*'] char []
MolHashHelper
in /src/rdkit/Code/GraphMol/MolHash/Wrap/rdMolHash.cpp:20
['ROMol', 'MolHash::HashFunction', 'bool', 'unsigned'] std::string []
RDMolecule::GetSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:38
['char**'] NS_IMETHODIMP []
RDKit::pickCanonical
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h:394
['Iterable'] ROMol []
RDKit::MolToText
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupUtils.cpp:140
['ROMol'] std::string []
RDKit::addFingerprintToRGroupData
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp:49
['RGroupData*'] void []
RDKit::MolToRandomSmilesHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:549
['ROMol', 'unsigned int', 'unsigned int', 'bool', 'bool', 'bool', 'bool'] python::list []
fragmentMolHelper
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:20
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper2
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:49
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper3
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:79
['RDKit::ROMol', 'python::object', 'unsigned int', 'unsigned int', 'bool'] python::tuple []
testCarboxylicAcids
in /src/rdkit/Code/GraphMol/StructChecker/testStructChecker.cpp:801
[] void []
RDKit::Add2DCoordsToMol
in /src/rdkit/Code/GraphMol/Depictor/Basement/Depictor.cpp:35
['ROMol', 'bool'] int []
testEEM2
in /src/rdkit/Code/GraphMol/Descriptors/testEEM.cpp:109
[] void []
testSeq
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:36
['char*'] void []
testHELM
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:45
['char*'] void []
RDKit::addMoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:240
['ROMol', 'int', 'std::vector >', 'unsigned'] void []
RDKit::addMolToPNGStringHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:608
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::addMolToPNGFileHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:596
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::GetMolFrags
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:617
['ROMol', 'bool', 'bool'] python::tuple []
largestFragmentOnly
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:40
['RDKit::RascalMCES::RascalResult'] void []
RDKit::RascalMCES::RascalResult::trimSmallFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:148
['unsigned int'] void []
RDKit::RascalMCES::RascalResult::getLargestFragSize
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:658
[] unsigned int []
RDKit::RascalMCES::RascalResult::getNumFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:616
[] int []
RDKit::rascalClusterWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:126
['python::object', 'python::object'] python::list []
RDKit::findMCESWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:82
['ROMol', 'ROMol', 'python::object'] python::list []
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::verifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp:180
['ROMol'] bool []
testUFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:208
[] void []
testUFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:360
[] void []
testSFIssue1653802
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:648
[] void []
mmffValidationSuite
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:211
['int', 'char*[]'] int []
testMMFFAllConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1403
[] void []
testMMFFTorsionConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1608
[] void []
testMMFFCopy
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1670
[] void []
testMMFFButaneScan
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1765
[] void []
testAddConformersFromTrajectory
in /src/rdkit/Code/GraphMol/Trajectory/trajectoryTest.cpp:309
[] void []
RDKit::MMFFOptimizeMolecule
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:114
['ROMol'] int []
RDKit::MMFFGetMoleculeForceField
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:153
['ROMol', 'ForceFields::PyMMFFMolProperties*'] ForceFields::PyForceField []
testIssue239
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:440
[] void []
testCalcEnergyPassedCoords
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:471
[] void []
testCalcGrad
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:512
[] void []
testSFIssue2378119
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:696
[] void []
testMMFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:311
[] void []
testMMFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:395
[] void []
testIssue242
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:569
[] void []
testGithub308
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:627
[] void []
runblock_mmff
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp:36
['std::vector '] void []
testMMFFMultiThread3
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:994
[] void []
testGithub6728
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:1072
[] void []
RDKit::MMFFConfsHelper
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:52
['ROMol', 'int', 'int', 'std::string', 'double', 'bool'] python::object []
testMMFFMultiThread2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:956
[] void []
testMMFFO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:196
[] void []
testCrippenO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:244
[] void []
testMMFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:146
[] void []
RDKit::StructureCheck::StripSmallFragments
in /src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp:39
['RWMol', 'bool'] bool []
testValidRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1781
[] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:53
[] SearchResults []
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:216
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::SynthonSet::makeSynthonSearchMols
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:266
[] void []
RDKit::SynthonSpaceSearch::Synthon::setSearchMol
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:111
['std::unique_ptr '] void []
RDKit::MolEnumerator::LinkNodeOp::initFromMol
in /src/rdkit/Code/GraphMol/MolEnumerator/LinkNode.cpp:32
[] void []
testFragmentation
in /src/rdkit/Code/GraphMol/FileParsers/file_parsers_catch.cpp:7156
['FragTest'] void []
test_get_mol_frags
in /src/rdkit/Code/MinimalLib/cffi_test.c:1339
[] void []
JSMolBase::get_frags
in /src/rdkit/Code/MinimalLib/minilib.cpp:550
['std::string'] std::pair []
testMolFragsWithQuery
in /src/rdkit/Code/GraphMol/molopstest.cpp:5191
[] void []
RDKit::splitMolByPDBResidues
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:209
['ROMol', 'python::object', 'bool'] python::dict []
RDKit::splitMolByPDBChainId
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:233
['ROMol', 'python::object', 'bool'] python::dict []
testMisc
in /src/rdkit/Code/GraphMol/test1.cpp:431
[] void []
testDegree
in /src/rdkit/Code/GraphMol/test1.cpp:513
[] void []
testIssue2381580
in /src/rdkit/Code/GraphMol/test1.cpp:624
[] void []
testIssue2840217
in /src/rdkit/Code/GraphMol/test1.cpp:761
[] void []
testGithub1843
in /src/rdkit/Code/GraphMol/test1.cpp:1592
[] void []
testSMILES
in /src/rdkit/Code/GraphMol/memtest1.cpp:38
[] void []
testMol
in /src/rdkit/Code/GraphMol/memtest1.cpp:69
[] void []
RDKit::RxnOps::sanitizeRxnAsMols
in /src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp:415
['ChemicalReaction', 'unsigned int'] void []
test4MultipleProducts
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:351
[] void []
test15Issue1882749
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1484
[] void []
test17Issue1920627
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1712
[] void []
test19Issue2050085
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2113
[] void []
test20BondQueriesInProduct
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2155
[] void []
test21Issue2540021
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2245
[] void []
test22DotsToRemoveBonds
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2319
[] void []
test23Pickling
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2366
[] void []
test28RxnDepictor
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2887
[] void []
test41Github233
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:3999
[] void []
test49ParensInProducts2
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:4759
[] void []
test54RedundantProductMappingNumbersAndRSChirality
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5094
[] void []
test55RedundantProductMappingNumbersAndEZStereochemistry
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5376
[] void []
testDblBondCrash
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:7317
[] void []
RDKit::removeNonmatchingReagents
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:114
['ChemicalReaction', 'BBS', 'EnumerationParams'] BBS []
testChargedAromatics
in /src/rdkit/Code/GraphMol/MolStandardize/testCharge.cpp:221
[] void []
RDKit::MolStandardize::Operations::prepareForValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:149
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Operations::prepareForStandardization
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:268
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Normalizer::normalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:96
['RWMol'] void []
testEnumerateTautomerSmiles
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:614
[] void []
testMetalDisconnector
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:113
[] void []
testMetalDisconnectorLigandExpo
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:625
[] void []
RDKit::MolStandardize::TautomerEnumerator::enumerate
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:247
['ROMol'] TautomerEnumeratorResult []
testMurckoDecomp
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1062
[] void []
testFragmentOnBRICSBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1662
[] void []
testGithubIssue429
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1877
[] void []
RDKit::RCore::extractCoreFromMolMatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp:67
['ROMol', 'MatchVectType', 'RGroupDecompositionParameters'] RWMOL_SPTR []
testForceTransAmides
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2270
[] void []
testGithub983
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1942
[] void []
test10DrawSecondMol
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2278
[] void []
inorganicSanitize
in /src/rdkit/Code/GraphMol/SmilesParse/nontetrahedral_tests.cpp:27
['RDKit::RWMol'] void []
RDKit::sanitizeMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:403
['ROMol', 'boost::uint64_t', 'bool'] MolOps::SanitizeFlags []
RDKit::RascalMCES::RascalResult::getMcesMol
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:678
[] std::shared_ptr []
testUFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:575
[] void []
testUFFBuilderSpecialCases
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:623
[] void []
RDKit::SanitizeMMFFMol
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:133
['ROMol'] unsigned int []
RDKit::ScaffoldNetwork::createScaffoldNetwork
in /src/rdkit/Code/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h:140
['T', 'ScaffoldNetworkParams'] ScaffoldNetwork []
testGitHubIssue92
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1655
[] void []
RDKit::SynthonSpaceSearch::SynthonSet::enumerateToStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:192
['std::ostream'] void []
RDKit::SynthonSpaceSearch::SynthonSet::buildAddAndSubtractFPs
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:444
['FingerprintGenerator ', 'unsigned int'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::buildAndVerifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:84
['SynthonSpaceHitSet*', 'std::vector '] std::unique_ptr []
RDKit::SynthonSpaceSearch::buildSampleMolecules
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:221
['std::vector >>', 'size_t', 'SynthonSet'] std::vector > []
testSDMemoryCorruption
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:496
[] void []
MolAtropTest::RunTests
in /src/rdkit/Code/GraphMol/FileParsers/testAtropisomers.cpp:336
[] void []
RDKit::v1::TPLDataStreamToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:224
['std::istream*', 'unsigned int'] RWMol []
RDKit::v1::TPLFileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:248
['std::string'] RWMol []
RDKit::DeprotectWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:18
['ROMol', 'python::object'] boost::shared_ptr []
RDKit::DeprotectInPlaceWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:29
['ROMol', 'python::object'] bool []
RDKit::cleanUpOrganometallicsMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:446
['ROMol'] void []
RDKit::CanonicalizeEnhancedStereo
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:764
['ROMol'] void []
RDKit::MolStandardize::Uncharger::uncharge
in /src/rdkit/Code/GraphMol/MolStandardize/Charge.cpp:374
['ROMol'] ROMol []
RDKit::CanonicalRankAtoms
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:467
['ROMol'] std::vector []
RDKit::Chirality::assignLegacyCIPLabels
in /src/rdkit/Code/GraphMol/Chirality.cpp:1961
['ROMol', 'bool'] void []
testChiralityAndRemoveHs
in /src/rdkit/Code/GraphMol/molopstest.cpp:2764
[] void []
testGithubIssue1021
in /src/rdkit/Code/GraphMol/molopstest.cpp:7313
[] void []
testRemoveAndTrackIsotopes
in /src/rdkit/Code/GraphMol/molopstest.cpp:8021
[] void []
testMol1
in /src/rdkit/Code/GraphMol/testChirality.cpp:33
[] void []
testRoundTrip
in /src/rdkit/Code/GraphMol/testChirality.cpp:121
[] void []
testMol2
in /src/rdkit/Code/GraphMol/testChirality.cpp:268
[] void []
testIssue2762917
in /src/rdkit/Code/GraphMol/testChirality.cpp:1870
[] void []
testIssue3009911
in /src/rdkit/Code/GraphMol/testChirality.cpp:2007
[] void []
testFindChiralAtoms
in /src/rdkit/Code/GraphMol/testChirality.cpp:2168
[] void []
testGithub87
in /src/rdkit/Code/GraphMol/testChirality.cpp:2292
[] void []
testGithub90
in /src/rdkit/Code/GraphMol/testChirality.cpp:2332
[] void []
testGithub553
in /src/rdkit/Code/GraphMol/testChirality.cpp:2395
[] void []
testGithub803
in /src/rdkit/Code/GraphMol/testChirality.cpp:2452
[] void []
testGithub4494
in /src/rdkit/Code/GraphMol/testChirality.cpp:3136
[] void []
RDKit::molToSmarts
in /src/rdkit/Code/GraphMol/SmilesParse/SmartsWrite.cpp:827
['ROMol', 'SmilesWriteParams', 'std::vector ', 'boost::dynamic_bitset<>*'] std::string []
RDKit::EnumerateStereoisomers::StereoisomerEnumerator::next
in /src/rdkit/Code/GraphMol/EnumerateStereoisomers/EnumerateStereoisomers.cpp:69
[] std::unique_ptr []
test12DoubleBondStereochem
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1276
[] void []
RDKit::MolStandardize::Operations::standardize
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:283
['RWMOL_SPTR', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
RDKit::MolStandardize::TautomerEnumerator::canonicalize
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:567
['ROMol', 'boost::function '] ROMol []
RDKit::MolStandardize::TautomerEnumerator::canonicalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:580
['RWMol', 'boost::function '] void []
blobToAtomPairFingerprint
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:251
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
testAtomPairOld
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:163
[] void []
testRootedAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1622
[] void []
testIgnoreAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1654
[] void []
testChiralPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2434
[] void []
testPairsAndTorsionsOptions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2039
[] void []
testGitHubIssue25
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2642
[] void []
testGitHubIssue334
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3051
[] void []
testAtomPairFPDifference
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:2427
[] void []
testAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1386
[] void []
testAtomPairs2
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1439
[] void []
testGitHubIssue1993
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3541
[] void []
GetAtomPairFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:213
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool', 'bool', 'int'] RDKit::SparseIntVect []
GetHashedAtomPairFingerprintAsBitVect
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:312
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'unsigned int', 'bool', 'bool', 'int'] ExplicitBitVect []
testHashedAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1463
[] void []
test3DAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2781
[] void []
GetHashedAtomPairFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:231
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool', 'bool', 'int'] RDKit::SparseIntVect []
testTopologicalTorsionFPOld
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:1574
[] void []
testTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1510
[] void []
testBulkTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1604
[] void []
testRootedTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1729
[] void []
testIgnoreTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1761
[] void []
testChiralTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2537
[] void []
testGitHubIssue811
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3216
[] void []
GetTopologicalTorsionFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:250
['RDKit::ROMol', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool'] RDKit::SparseIntVect []
testHashedTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1555
[] void []
GetHashedTopologicalTorsionFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:275
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool'] RDKit::SparseIntVect []
GetHashedTopologicalTorsionFingerprintAsBitVect
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:293
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'unsigned int', 'bool'] ExplicitBitVect []
RDKit::FingerprintGenerator ::getSparseCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:554
['std::vector ', 'int'] std::vector >> []
RDKit::FingerprintGenerator ::getSparseFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:532
['std::vector ', 'int'] std::vector > []
RDKit::FingerprintGenerator ::getCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:543
['std::vector ', 'int'] std::vector >> []
RDKit::FingerprintGenerator ::getFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:521
['std::vector ', 'int'] std::vector > []
testStereochem
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:336
[] void []
testIssue153
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:984
[] void []
testIssue157
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1057
[] void []
testBug1844617
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1911
[] void []
testBug1844959
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:2016
[] void []
RDKitDraw::paintEvent
in /src/rdkit/Code/Demos/RDKit/Draw/qtDemo/qtdraw_demo.cc:42
['QPaintEvent*'] void []
DepictDemo
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:191
[] void []
RDKit::Compute2DCoordsForReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:266
['RDKit::ChemicalReaction'] void []
MolGetSVG
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:855
['CROMol', 'unsigned int', 'unsigned int', 'char*', 'char*'] char []
RDKit::prepareAndDrawMoleculeHelper
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:267
['MolDraw2D', 'ROMol', 'std::string', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int', 'bool'] void []
RDKit::MinimalLib::DrawerFromDetails::draw_mol
in /src/rdkit/Code/MinimalLib/common_defs.h:81
['ROMol'] std::string []
draw_to_canvas
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:83
['JSMolBase', 'emscripten::val', 'int', 'int'] std::string []
RDKit::MolDraw2D::drawReaction
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2D.cpp:280
['ChemicalReaction', 'bool', 'std::vector *', 'std::vector *'] void []
RDKit::MolDraw2D_detail::DrawMol::initDrawMolecule
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:172
['ROMol'] void []
test8PrepareMolForDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1255
[] void []
testGithub852
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1658
[] void []
testGithub860
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1774
[] void []
testGithub910
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1856
[] void []
testGithub932
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1902
[] void []
testGithub953
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1922
[] void []
testCrossedBonds
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2258
[] void []
test11DrawMolGrid
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2429
[] void []
test13JSONConfig
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2595
[] void []
testGithub1090
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2660
[] void []
testGithub1035
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2692
[] void []
testGithub1271
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2742
[] void []
testGithub1322
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2874
[] void []
test14BWPalette
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2951
[] void []
test16MoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3076
[] void []
testGithub2063
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3485
[] void []
testGithub2151
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3560
[] void []
testGithub2762
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3604
[] void []
testGithub3112
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3845
[] void []
test23JSONAtomColourPalette
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4584
[] void []
testGithub4496
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4621
[] void []
RDKit::prepMolForDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:430
['ROMol*', 'bool', 'bool', 'bool', 'bool', 'bool'] ROMol []
test_io
in /src/rdkit/Code/MinimalLib/cffi_test.c:198
[] void []
test_modifications
in /src/rdkit/Code/MinimalLib/cffi_test.c:762
[] void []
test_coords
in /src/rdkit/Code/MinimalLib/cffi_test.c:873
[] void []
test_wedging_all_within_scaffold
in /src/rdkit/Code/MinimalLib/cffi_test.c:1545
[] void []
test_wedging_outside_scaffold
in /src/rdkit/Code/MinimalLib/cffi_test.c:1685
[] void []
test_wedging_if_no_match
in /src/rdkit/Code/MinimalLib/cffi_test.c:1816
[] void []
test_get_molblock_use_molblock_wedging
in /src/rdkit/Code/MinimalLib/cffi_test.c:2920
[] void []
test_get_mol_remove_hs
in /src/rdkit/Code/MinimalLib/cffi_test.c:3119
[] void []
JSMolBase::get_molblock
in /src/rdkit/Code/MinimalLib/minilib.cpp:154
['std::string'] std::string []
JSMolBase::get_v3Kmolblock
in /src/rdkit/Code/MinimalLib/minilib.cpp:157
['std::string'] std::string []
RDKit::molToACS1996SVG
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:710
['ROMol', 'std::string', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int'] std::string []
testGithub781
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1383
[] void []
testGithub774
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1562
[] void []
test9MolLegends
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1638
[] void []
testDeuteriumTritium
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2073
[] void []
testGithub2931
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3636
[] void []
test21FontFile
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4134
[] void []
test22ExplicitMethyl
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4174
[] void []
testGithub3305
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4208
[] void []
RDKit::MolDisplay2DWidget::set_display_mol
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/MolDisplay2DWidget.cc:38
['ROMOL_SPTR'] void []
RDKit::MolToV2KMolBlockHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:768
['ROMol', 'python::object', 'int'] std::string []
testAddHs
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:182
[] void []
testRemoveHsCrash
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:444
[] void []
testIssue2091304
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:456
[] void []
testGitHubIssue910
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:784
[] void []
testGitHubIssue1073
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:817
[] void []
testGitHubIssue1112
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:873
[] void []
testGitHubIssue1286
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:894
[] void []
testGithub1691
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:965
[] void []
testGithub2027
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1039
[] void []
RDDepict::GenerateDepictionMatching3DStructure
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:174
['RDKit::ROMol', 'RDKit::ROMol', 'int', 'python::object', 'bool'] void []
RDDepict::Compute2DCoords
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:33
['RDKit::ROMol', 'bool', 'bool', 'python::dict'] unsigned int []
testCisTrans
in /src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp:1014
[] void []
testStereoRound
in /src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp:1054
[] void []
RDKit::_MolToMaeCtBlock
in /src/rdkit/Code/GraphMol/FileParsers/MaeWriter.cpp:492
['ROMol', 'int', 'STR_VECT'] std::shared_ptr []
JSMolBase::set_new_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:392
['bool'] bool []
JSMolBase::get_new_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:405
['bool'] std::string []
RDDepict::Compute2DCoordsMimicDistmat
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:65
['RDKit::ROMol', 'python::object', 'bool', 'bool', 'double', 'unsigned int', 'unsigned int', 'int', 'bool'] unsigned int []
RDKit::Descriptors::numAtomStereoCenters
in /src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp:510
['ROMol'] unsigned int []
RDKit::Descriptors::numUnspecifiedAtomStereoCenters
in /src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp:532
['ROMol'] unsigned int []
RDKit::SynthonSpaceSearch::Synthon::readFromDBStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:151
['std::istream', 'std::uint32_t'] void []
JSMolBase::remove_hs_in_place
in /src/rdkit/Code/MinimalLib/minilib.cpp:462
['std::string'] bool []
JSMolBase::get_stereo_tags
in /src/rdkit/Code/MinimalLib/minilib.cpp:310
[] std::string []
JSMolBase::add_hs_in_place
in /src/rdkit/Code/MinimalLib/minilib.cpp:478
[] bool []
testPotentialStereoBonds
in /src/rdkit/Code/GraphMol/molopstest.cpp:6492
[] void []
testSetBondStereo
in /src/rdkit/Code/GraphMol/molopstest.cpp:6623
[] void []
testIssue188
in /src/rdkit/Code/GraphMol/molopstest.cpp:1639
[] void []
RDKit::wrapLayeredFingerprint
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:621
['ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'unsigned int', 'python::list', 'ExplicitBitVect*', 'bool', 'python::object'] ExplicitBitVect []
RDKit::findAllPathsOfLengthN
in /src/rdkit/Code/GraphMol/Subgraphs/Subgraphs.cpp:551
['ROMol', 'unsigned int', 'bool', 'bool', 'int', 'bool'] PATH_LIST []
RDKit::BondMatchOrderMatrix::BondMatchOrderMatrix
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:346
['bool'] void []
RDKit::MolDraw2D_detail::DrawMol::createDrawObjects
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:125
[] void []
RDKit::MolDraw2D_detail::DrawMol::setTransformation
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:2878
['DrawMol'] void []
RDDepict::EmbeddedAtom
in /src/rdkit/Code/GraphMol/Depictor/EmbeddedFrag.h:29
[] class RDKIT_DEPICTOR_EXPORT []
RDDepict::reflectPoints
in /src/rdkit/Code/GraphMol/Depictor/DepictUtils.cpp:112
['RDGeom::INT_POINT2D_MAP', 'RDGeom::Point2D', 'RDGeom::Point2D'] void []
RDKit::DGeomHelpers::_isConfFarFromRest
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp:1317
['ROMol', 'Conformer', 'double', 'std::vector >'] bool []
RDKit::alignMolConfs
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:31
['ROMol', 'python::object', 'python::object', 'python::object', 'bool', 'unsigned int', 'python::object'] void []
tempTest
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:337
[] void []
testGithub4330
in /src/rdkit/External/AvalonTools/test1.cpp:488
[] void []
testIssue210
in /src/rdkit/Code/GraphMol/molopstest.cpp:1933
[] void []
testIssue212
in /src/rdkit/Code/GraphMol/molopstest.cpp:1970
[] void []
testAddHsCoords
in /src/rdkit/Code/GraphMol/molopstest.cpp:1996
[] void []
testAddConformers
in /src/rdkit/Code/GraphMol/molopstest.cpp:2423
[] void []
testGithubIssue678
in /src/rdkit/Code/GraphMol/molopstest.cpp:6331
[] void []
testGithubIssue908
in /src/rdkit/Code/GraphMol/molopstest.cpp:7251
[] void []
testGithub1439
in /src/rdkit/Code/GraphMol/molopstest.cpp:7454
[] void []
testGithub1990
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2100
[] void []
testGithub3854
in /src/rdkit/Code/GraphMol/molopstest.cpp:8321
[] void []
testGitHub5406
in /src/rdkit/Code/GraphMol/resMolSupplierTest.cpp:964
[] void []
test61Github685
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5895
[] void []
test65SanitizeUnmappedHs
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6114
[] void []
test66SanitizeMappedHs
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6218
[] void []
test67SanitizeMappedHsInReactantAndProd
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6326
[] void []
test68MappedHToHeavy
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6454
[] void []
RDKit::RGroupDecomposition::getMatchingCoreIdx
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp:152
['ROMol', 'std::vector *'] int []
testRandomCoords
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:828
[] void []
testIssue1989539
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:885
[] void []
testConstrainedEmbedding
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:912
[] void []
testIssue2091974
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1005
[] void []
testIssue2835784
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1026
[] void []
testIssue3019283
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1076
[] void []
testMultiThreadMultiConf
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1367
[] void []
testGithub971
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1595
[] void []
testEmbedParameters
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1662
[] void []
testGithub1227
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1909
[] void []
testGithub1240
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1935
[] void []
testGithubPullRequest1635
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2061
[] void []
testGithub2246
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2125
[] void []
testDisableFragmentation
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2212
[] void []
testSymmetryPruning
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2316
[] void []
testProblems
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:430
[] void []
testMatches
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:237
[] void []
testMatches2
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:247
[] void []
testMatches3
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:287
[] void []
testMatches4
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:374
[] void []
testMatches5
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:387
[] void []
testMatches6
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:407
[] void []
testTransuranic
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:419
[] void []
testSmartsStereochem
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:1160
[] void []
testGithub313
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:1471
[] void []
testGithub314
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:1505
[] void []
testGithub1719
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:2472
[] void []
testGithub1920
in /src/rdkit/Code/GraphMol/SmilesParse/smatest.cpp:2487
[] void []
RDKit::addHs
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:310
['ROMol', 'bool', 'bool', 'python::object', 'bool'] ROMol []
testUFFTyper2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:138
[] void []
testMissingParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:919
[] void []
testGitHubIssue62
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:999
[] void []
testUFFParamGetters
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1038
[] void []
testMMFFParamGetters
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:778
[] void []
testMostSubstitutedCoreMatch
in /src/rdkit/Code/GraphMol/Substruct/test1.cpp:1876
[] void []
testGenerate2DDepictionAllowRGroupsOrig
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1192
[] void []
test3a
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:220
[] void []
testTPSA
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:312
[] void []
testMolFormula
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:631
[] void []
MolLogP
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:713
['CROMol'] double []
RDKit::Descriptors::calcClogP
in /src/rdkit/Code/GraphMol/Descriptors/Crippen.cpp:124
['ROMol'] double []
RDKit::Descriptors::calcMR
in /src/rdkit/Code/GraphMol/Descriptors/Crippen.cpp:130
['ROMol'] double []
testIssue262
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:143
[] void []
testIssue3433771
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:807
[] void []
testPMI2
in /src/rdkit/Code/GraphMol/Descriptors/test3D.cpp:209
[] void []
testGithub357
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:1427
[] void []
JSMolBase::add_hs
in /src/rdkit/Code/MinimalLib/minilib.cpp:468
[] std::string []
testSetTerminalAtomCoords
in /src/rdkit/Code/GraphMol/molopstest.cpp:8437
[] void []
RDKit::replaceCoreHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:918
['ROMol', 'ROMol', 'python::object', 'bool', 'bool'] ROMol []
RDKit::RGroupDecomposition::getRGroupsAsRows
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp:694
[] RGroupRows []
RDKit::RGroupDecomposition::getRGroupLabels
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp:595
[] std::vector []
RDKit::RGroupDecompositionParameters::addDummyAtomsToUnlabelledCoreAtoms
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp:311
['RWMol'] void []
RDKit::RGroupDecompData::process
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompData.cpp:632
['bool', 'bool'] RGroupDecompositionProcessResult []
testUFFAllConstraints
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1293
[] void []
testUFFButaneScan
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1551
[] void []
testNormalizeStraighten
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1567
[] void []
JSMolBase::straighten_depiction
in /src/rdkit/Code/MinimalLib/minilib.cpp:541
['bool'] void []
JSMolBase::normalize_depiction
in /src/rdkit/Code/MinimalLib/minilib.cpp:534
['int', 'double'] double []
test_props
in /src/rdkit/Code/MinimalLib/cffi_test.c:3050
[] void []
test_capture_logs
in /src/rdkit/Code/MinimalLib/cffi_test.c:2378
[] void []
get_stdout_buf
in /src/rdkit/Code/MinimalLib/cffi_test.c:2370
['CapturedStreams*', 'unsigned int'] char []
packetmath
in /src/eigen/test/packetmath.cpp:524
[] void []
sycl_device_test_per_device
in /src/eigen/unsupported/test/cxx11_tensor_device_sycl.cpp:72
['cl::sycl::device'] void []
test_device_exceptions
in /src/eigen/unsupported/test/cxx11_tensor_device_sycl.cpp:55
['Eigen::SyclDevice'] void []
test_sycl_memset_offsets
in /src/eigen/unsupported/test/cxx11_tensor_sycl.cpp:151
['Eigen::SyclDevice'] void []
contractionRowMajor
in /src/eigen/bench/tensors/tensor_contract_sycl_bench.cc:103
['Device', 'TensorIndex', 'TensorIndex', 'TensorIndex', 'TensorIndex'] void []
contractionAT
in /src/eigen/bench/tensors/tensor_contract_sycl_bench.cc:154
['Device', 'TensorIndex', 'TensorIndex', 'TensorIndex', 'TensorIndex'] void []
contractionBT
in /src/eigen/bench/tensors/tensor_contract_sycl_bench.cc:204
['Device', 'TensorIndex', 'TensorIndex', 'TensorIndex', 'TensorIndex'] void []
contractionABT
in /src/eigen/bench/tensors/tensor_contract_sycl_bench.cc:255
['Device', 'TensorIndex', 'TensorIndex', 'TensorIndex', 'TensorIndex'] void []
Eigen::SuperLUBase::initFactorization
in /src/eigen/Eigen/src/SuperLUSupport/SuperLUSupport.h:340
['MatrixType'] void []
Eigen::PardisoImpl::pardisoInit
in /src/eigen/Eigen/src/PardisoSupport/PardisoSupport.h:182
['int'] void []

Sink functions/methods found for CWE416

Target sink Reached by fuzzer Function call path Possible branch blockers
get ['/src/rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] N/A
Blocker function Arguments type Return type Constants touched
testMultiThread2
in /src/rdkit/External/INCHI-API/test.cpp:112
[] void []
GapeGa::StringChromosomeBase ::equals
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:90
['StringChromosomeBase'] bool []
RDKit::RGroupDecompositionChromosome::copyGene
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupGa.cpp:81
['StringChromosomeBase '] void []
GapeGa::StringChromosomeBase ::twoPointCrossover
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:153
['StringChromosomeBase', 'StringChromosomeBase', 'StringChromosomeBase'] void []
GapeGa::StringChromosomeBase ::onePointCrossover
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:205
['StringChromosomeBase', 'StringChromosomeBase', 'StringChromosomeBase'] void []
GapeGa::StringChromosomeBase ::getString
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:261
[] T []
GarethUtil::filterUniquePtrListToRawPtrList
in /src/rdkit/External/GA/util/Util.h:301
['std::vector >', 'function '] std::vector []
GarethUtil::filterUniquePtrListToConstRawPtrList
in /src/rdkit/External/GA/util/Util.h:322
['std::vector >', 'function '] std::vector []
RDKit::MultiFPBReader
in /src/rdkit/Code/DataStructs/MultiFPBReader.h:53
[] class RDKIT_DATASTRUCTS_EXPORT []
RDKit::DiscreteValueVect::getData
in /src/rdkit/Code/DataStructs/DiscreteValueVect.cpp:94
[] std::uint32_t []
RDKit::DiscreteValueVect::toString
in /src/rdkit/Code/DataStructs/DiscreteValueVect.cpp:150
[] std::string []
real_qz
in /src/eigen/test/real_qz.cpp:16
['MatrixType'] void []
schur
in /src/eigen/test/schur_complex.cpp:15
[] void []
tiny_blitz_interface::matrix_matrix_product
in /src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh:82
['gene_matrix', 'gene_matrix', 'gene_matrix', 'int'] void []
tiny_blitz_interface::matrix_vector_product
in /src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh:86
['gene_matrix', 'gene_vector', 'gene_vector', 'int'] void []
lu_non_invertible
in /src/eigen/test/lu.cpp:21
[] void []
product_extra
in /src/eigen/test/product_extra.cpp:13
['MatrixType'] void []
quaternion
in /src/eigen/test/geo_quaternion.cpp:47
[] void []
check_stdlist_transform
in /src/eigen/test/stdlist.cpp:44
[] void []
check_stdlist_quaternion
in /src/eigen/test/stdlist.cpp:71
[] void []
integer_type_tests
in /src/eigen/test/integer_types.cpp:46
['MatrixType'] void []
eigensolver
in /src/eigen/test/eigensolver_complex.cpp:69
['MatrixType'] void []
bdcsvd_method
in /src/eigen/test/bdcsvd.cpp:26
[] void []
check_stddeque_transform
in /src/eigen/test/stddeque.cpp:44
[] void []
check_stddeque_quaternion
in /src/eigen/test/stddeque.cpp:71
[] void []
inverse_permutation_4x4
in /src/eigen/test/prec_inverse_4x4.cpp:15
[] void []
selfadjointeigensolver
in /src/eigen/test/eigensolver_selfadjoint.cpp:65
['MatrixType'] void []
test_simplicial_cholesky_T
in /src/eigen/test/simplicial_cholesky.cpp:13
[] void []
test_cholmod_T
in /src/eigen/test/cholmod_support.cpp:67
[] void []
test_umfpack_support_T
in /src/eigen/test/umfpack_support.cpp:16
[] void []
test_sparselu_T
in /src/eigen/test/sparselu.cpp:22
[] void []
array_real
in /src/eigen/test/array_cwise.cpp:768
['ArrayType'] void []
array_complex
in /src/eigen/test/array_cwise.cpp:922
['ArrayType'] void []
Eigen::LevenbergMarquardt ::lmstr1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/LevenbergMarquardt.h:328
['FVectorType', 'Scalar'] LevenbergMarquardtSpace::Status []
Eigen::LevenbergMarquardt ::lmder1
in /src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LevenbergMarquardt.h:324
['FVectorType', 'Scalar'] LevenbergMarquardtSpace::Status []
Eigen::MatrixPower ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h:444
['ResultType', 'RealScalar'] void []
Eigen::SparseQR ::analyzePattern
in /src/eigen/Eigen/src/SparseQR/SparseQR.h:314
['MatrixType'] void []
Eigen::SparseQR ::factorize
in /src/eigen/Eigen/src/SparseQR/SparseQR.h:356
['MatrixType'] void []
Eigen::SparseLU ::factorize
in /src/eigen/Eigen/src/SparseLU/SparseLU.h:611
['MatrixType'] void []
Eigen::IncompleteCholesky::_solve_impl
in /src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteCholesky.h:150
['Rhs', 'Dest'] void []
Eigen::IncompleteLUT ::analyzePattern
in /src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteLUT.h:240
['MatrixType_'] void []
Eigen::PartialPivLU ::reconstructedMatrix
in /src/eigen/Eigen/src/LU/PartialPivLU.h:525
[] MatrixType []
Eigen::FullPivLU ::reconstructedMatrix
in /src/eigen/Eigen/src/LU/FullPivLU.h:569
[] MatrixType []
alignedboxNonIntegralRotatable
in /src/eigen/test/geo_alignedbox.cpp:296
['BoxType'] void []
Eigen::Transform ::computeRotationScaling
in /src/eigen/Eigen/src/Geometry/Transform.h:1052
['RotationMatrixType*', 'ScalingMatrixType*'] EIGEN_DEVICE_FUNC []
Eigen::Transform ::computeScalingRotation
in /src/eigen/Eigen/src/Geometry/Transform.h:1083
['ScalingMatrixType*', 'RotationMatrixType*'] EIGEN_DEVICE_FUNC []
miscMatrices
in /src/eigen/test/miscmatrices.cpp:13
['MatrixType'] void []
diagonalmatrices
in /src/eigen/test/diagonalmatrices.cpp:18
['MatrixType'] void []
check_stdvector_quaternion
in /src/eigen/test/stdvector.cpp:78
[] void []
jacobisvd_method
in /src/eigen/test/jacobisvd.cpp:23
[] void []
run_test
in /src/eigen/test/umeyama.cpp:83
['int', 'int'] void []
svd_preallocate
in /src/eigen/test/svd_common.h:353
[] void []
sparse_basic
in /src/eigen/test/sparse_basic.cpp:25
['SparseMatrixType'] void []
Eigen::createRandomPIMatrixOfRank
in /src/eigen/test/random_matrix_helper.h:60
['Index', 'Index', 'Index', 'MatrixType'] void []
Eigen::generateRandomMatrixSvs
in /src/eigen/test/random_matrix_helper.h:169
['RealScalarVectorType', 'Index', 'Index', 'MatrixType'] void []
test_2856
in /src/eigen/test/bicgstab.cpp:30
[] void []
run_fixed_size_test
in /src/eigen/test/umeyama.cpp:112
['int'] void []
cholesky_cplx
in /src/eigen/test/cholesky.cpp:271
['MatrixType'] void []
Action_cholesky::calculate
in /src/eigen/bench/btl/actions/action_cholesky.hh:83
[] void []
non_projective_only
in /src/eigen/test/geo_transformations.cpp:28
[] void []
transformations
in /src/eigen/test/geo_transformations.cpp:87
[] void []
transformations_no_scale
in /src/eigen/test/geo_transformations.cpp:613
[] void []
rotate4DZWAxis
in /src/eigen/test/geo_alignedbox.cpp:197
['Scalar'] Rotation []
test_non_spd
in /src/eigen/test/incomplete_cholesky.cpp:57
[] void []
GpuHelper::pushProjectionMode2D
in /src/eigen/demos/opengl/gpuhelper.cpp:28
['ProjectionMode2D'] void []
GpuHelper::drawVector
in /src/eigen/demos/opengl/gpuhelper.cpp:48
['Vector3f', 'Vector3f', 'Color', 'float'] void []
GpuHelper::drawVectorBox
in /src/eigen/demos/opengl/gpuhelper.cpp:67
['Vector3f', 'Vector3f', 'Color', 'float'] void []
randomTest
in /src/eigen/unsupported/test/matrix_exponential.cpp:87
['MatrixType', 'double'] void []
Eigen::internal::idrs
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRS.h:58
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index', 'bool', 'typename Dest::RealScalar', 'bool'] bool []
Eigen::internal::idrstabl
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRSTABL.h:46
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index', 'Index'] bool []
Eigen::internal::companion::denseMatrix
in /src/eigen/unsupported/Eigen/src/Polynomials/Companion.h:80
[] DenseCompanionMatrixType []
Eigen::matrix_sqrt_quasi_triangular
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixSquareRoot.h:172
['MatrixType', 'ResultType'] void []
Eigen::internal::matrix_exp_pade3
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:76
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade5
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:92
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade7
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:109
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade9
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:127
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade13
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:148
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade17
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:186
['MatA', 'MatU', 'MatV'] void []
Eigen::MatrixPowerAtomic ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h:139
['ResultType'] void []
Eigen::internal::matrix_function_compute_mu
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h:53
['MatrixType'] typename NumTraits ::Real []
Eigen::internal::MatrixFunctionAtomic ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h:63
['MatrixType'] MatrixType []
Eigen::internal::matrix_log_compute_big
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixLogarithm.h:226
['MatrixType', 'MatrixType'] void []
Eigen::CompleteOrthogonalDecomposition::matrixZ
in /src/eigen/Eigen/src/QR/CompleteOrthogonalDecomposition.h:151
[] MatrixType []
&ComplexSchur ::compute(constEigenBase &matrix,boolcomputeU)
in /src/eigen/Eigen/src/Eigenvalues/ComplexSchur.h:314
['EigenBase ', 'bool'] ComplexSchur []
Eigen::RealQZ ::hessenbergTriangular
in /src/eigen/Eigen/src/Eigenvalues/RealQZ.h:217
[] void []
testVectorType
in /src/eigen/test/nullary.cpp:62
['VectorType'] void []
test_autodiff_hessian
in /src/eigen/unsupported/test/autodiff.cpp:224
[] void []
Eigen::internal::gmres
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/GMRES.h:59
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'Index', 'typename Dest::RealScalar'] bool []
operator()(constInputType&x,ValueType*v,JacobianType*_jac,constParamsType&...Params)const
in /src/eigen/unsupported/Eigen/src/AutoDiff/AutoDiffJacobian.h:47
['InputType', 'ValueType*', 'JacobianType*'] void []
eulerangles
in /src/eigen/test/geo_eulerangles.cpp:97
[] void []
eulerangles_manual
in /src/eigen/unsupported/test/EulerAngles.cpp:185
[] void []
eulerangles_rand
in /src/eigen/unsupported/test/EulerAngles.cpp:217
[] void []
Camera::right
in /src/eigen/demos/opengl/camera.cpp:79
[] Vector3f []
RenderingWidget::paintGL
in /src/eigen/demos/opengl/quaternion_demo.cpp:407
[] void []
RenderingWidget::mouseMoveEvent
in /src/eigen/demos/opengl/quaternion_demo.cpp:359
['QMouseEvent*'] void []
test_autodiff_scalar
in /src/eigen/unsupported/test/autodiff.cpp:190
[] void []
test_autodiff_vector
in /src/eigen/unsupported/test/autodiff.cpp:201
[] void []
check_atan2
in /src/eigen/unsupported/test/autodiff_scalar.cpp:19
[] void []
check_hyperbolic_functions
in /src/eigen/unsupported/test/autodiff_scalar.cpp:40
[] void []
Eigen::AngleAxis::Identity
in /src/eigen/Eigen/src/Geometry/AngleAxis.h:151
[] EIGEN_DEVICE_FUNC []
Camera::localTranslate
in /src/eigen/demos/opengl/camera.cpp:150
['Vector3f'] void []
Camera::localRotate
in /src/eigen/demos/opengl/camera.cpp:135
['Quaternionf'] void []
Camera::zoom
in /src/eigen/demos/opengl/camera.cpp:142
['float'] void []
MatrixBase ::UnitW
in /src/eigen/Eigen/src/Core/CwiseNullaryOp.h:937
[] typename MatrixBase ::BasisReturnType []
Eigen::PartialPivLU::rcond
in /src/eigen/Eigen/src/LU/PartialPivLU.h:190
[] RealScalar []
Eigen::FullPivLU::rcond
in /src/eigen/Eigen/src/LU/FullPivLU.h:256
[] RealScalar []
Eigen::LLT::rcond
in /src/eigen/Eigen/src/Cholesky/LLT.h:152
[] RealScalar []
Eigen::LDLT::rcond
in /src/eigen/Eigen/src/Cholesky/LDLT.h:206
[] RealScalar []
Eigen::SkewSymmetricBase::exponential
in /src/eigen/Eigen/src/Core/SkewSymmetricMatrix3.h:75
[] void []
Eigen::umeyama
in /src/eigen/Eigen/src/Geometry/Umeyama.h:90
['MatrixBase ', 'MatrixBase '] typename internal::umeyama_transform_matrix_type ::type []
Eigen::Transform::Identity
in /src/eigen/Eigen/src/Geometry/Transform.h:519
[] EIGEN_DEVICE_FUNC []
BDCSVD ::copyUV
in /src/eigen/Eigen/src/SVD/BDCSVD.h:422
['HouseholderU', 'HouseholderV', 'NaiveU', 'NaiveV'] void []
RDNumeric::SymmMatrix::getRow
in /src/rdkit/Code/Numerics/SymmMatrix.h:107
['unsigned int', 'Vector '] void []
RDNumeric::SymmMatrix::getCol
in /src/rdkit/Code/Numerics/SymmMatrix.h:122
['unsigned int', 'Vector '] void []
RDNumeric::SymmMatrix::getData
in /src/rdkit/Code/Numerics/SymmMatrix.h:141
[] TYPE []
&operator*=(TYPEscale)
in /src/rdkit/Code/Numerics/Matrix.h:197
['TYPE'] Matrix []
&operator/=(TYPEscale)
in /src/rdkit/Code/Numerics/Matrix.h:207
['TYPE'] Matrix []
&operator+=(constSymmMatrix &other)
in /src/rdkit/Code/Numerics/SymmMatrix.h:159
['SymmMatrix '] SymmMatrix []
&operator-=(constSymmMatrix &other)
in /src/rdkit/Code/Numerics/SymmMatrix.h:170
['SymmMatrix '] SymmMatrix []
&operator*=(constSymmMatrix &B)
in /src/rdkit/Code/Numerics/SymmMatrix.h:182
['SymmMatrix '] SymmMatrix []
&transpose(SymmMatrix &transpose)const
in /src/rdkit/Code/Numerics/SymmMatrix.h:219
['SymmMatrix '] SymmMatrix []
RDNumeric::Vector::getData
in /src/rdkit/Code/Numerics/Vector.h:108
[] TYPE []
&assign(constVector &other)
in /src/rdkit/Code/Numerics/Vector.h:117
['Vector '] Vector []
&operator+=(constVector &other)
in /src/rdkit/Code/Numerics/Vector.h:126
['Vector '] Vector []
&operator-=(constVector &other)
in /src/rdkit/Code/Numerics/Vector.h:138
['Vector '] Vector []
test_cwise_real
in /src/eigen/test/matrix_cwise.cpp:53
['MatrixType'] void []
test_cwise_complex
in /src/eigen/test/matrix_cwise.cpp:216
['MatrixType'] void []
eigen2support
in /src/eigen/test/eigen2support.cpp:15
['MatrixType'] void []
test_pastix_T
in /src/eigen/test/pastix_support.cpp:17
[] void []
test_pardiso_T
in /src/eigen/test/pardiso_support.cpp:9
[] void []
test_conjugate_gradient_T
in /src/eigen/test/conjugate_gradient.cpp:14
[] void []
test_incomplete_cholesky_T
in /src/eigen/test/incomplete_cholesky.cpp:15
[] void []
test_minres_T
in /src/eigen/unsupported/test/minres.cpp:16
[] void []
test_lscg_T
in /src/eigen/test/lscg.cpp:14
[] void []
test_klu_support_T
in /src/eigen/test/klu_support.cpp:16
[] void []
test_pastix_T_LU
in /src/eigen/test/pastix_support.cpp:42
[] void []
test_bicgstab_T
in /src/eigen/test/bicgstab.cpp:14
[] void []
test_metis_T
in /src/eigen/test/metis_support.cpp:16
[] void []
test_idrs_T
in /src/eigen/unsupported/test/idrs.cpp:15
[] void []
test_bicgstabl_T
in /src/eigen/unsupported/test/bicgstabl.cpp:15
[] void []
test_gmres_T
in /src/eigen/unsupported/test/gmres.cpp:15
[] void []
test_idrstabl_T
in /src/eigen/unsupported/test/idrstabl.cpp:14
[] void []
test_dgmres_T
in /src/eigen/unsupported/test/dgmres.cpp:15
[] void []
run_nesting_ops_2
in /src/eigen/test/nesting_ops.cpp:47
['MatrixType'] void []
sparse_vector
in /src/eigen/test/sparse_vector.cpp:13
['int', 'int'] void []
run_nesting_ops_1
in /src/eigen/test/nesting_ops.cpp:31
['MatrixType'] void []
triangular_rect
in /src/eigen/test/triangular.cpp:187
['MatrixType'] void []
bdcsvd_thin_options
in /src/eigen/test/bdcsvd.cpp:65
[] void []
jacobisvd_thin_options
in /src/eigen/test/jacobisvd.cpp:37
[] void []
bdcsvd_full_options
in /src/eigen/test/bdcsvd.cpp:70
[] void []
jacobisvd_full_options
in /src/eigen/test/jacobisvd.cpp:47
[] void []
orthomethods_3
in /src/eigen/test/geo_orthomethods.cpp:20
[] void []
testLmder
in /src/eigen/unsupported/test/NonLinearOptimization.cpp:175
[] void []
testLmdif
in /src/eigen/unsupported/test/NonLinearOptimization.cpp:528
[] void []
Eigen::HouseholderQR ::determinant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:321
[] typename MatrixType::Scalar []
Eigen::HouseholderQR ::absDeterminant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:330
[] typename MatrixType::RealScalar []
Eigen::HouseholderQR ::logAbsDeterminant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:338
[] typename MatrixType::RealScalar []
Eigen::HouseholderQR ::signDeterminant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:345
[] typename MatrixType::Scalar []
Eigen::ColPivHouseholderQR ::determinant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:440
[] typename MatrixType::Scalar []
Eigen::ColPivHouseholderQR ::absDeterminant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:449
[] typename MatrixType::RealScalar []
Eigen::ColPivHouseholderQR ::logAbsDeterminant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:457
[] typename MatrixType::RealScalar []
Eigen::ColPivHouseholderQR ::signDeterminant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:464
[] typename MatrixType::Scalar []
Eigen::FullPivHouseholderQR ::determinant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:448
[] typename MatrixType::Scalar []
Eigen::FullPivHouseholderQR ::absDeterminant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:457
[] typename MatrixType::RealScalar []
Eigen::FullPivHouseholderQR ::logAbsDeterminant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:465
[] typename MatrixType::RealScalar []
Eigen::FullPivHouseholderQR ::signDeterminant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:472
[] typename MatrixType::Scalar []
Eigen::HouseholderSequence::evalTo
in /src/eigen/Eigen/src/Householder/HouseholderSequence.h:261
['Dest', 'Workspace'] EIGEN_DEVICE_FUNC []
internal::extract_kernel
in /src/eigen/Eigen/src/Eigenvalues/SelfAdjointEigenSolver.h:607
['MatrixType', 'Ref ', 'Ref '] EIGEN_DEVICE_FUNC []
&GeneralizedEigenSolver ::compute(constMatrixType&A, constMatrixType&B, boolcomputeEigenvectors)
in /src/eigen/Eigen/src/Eigenvalues/GeneralizedEigenSolver.h:276
['MatrixType', 'MatrixType', 'bool'] GeneralizedEigenSolver []
Eigen::DiagonalBase::coeff
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:73
['Index', 'Index'] EIGEN_DEVICE_FUNC []
DiagonalProductReturnType operator*( constDiagonalBase &other)const
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:96
['DiagonalBase '] EIGEN_DEVICE_FUNC []
Eigen::DiagonalBase::inverse
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:105
[] void []
operator*(constScalar&scalar, constDiagonalBase&other)
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:121
['Scalar', 'DiagonalBase'] ScaleDiagonalReturnType []
DiagonalSumReturnType operator+( constDiagonalBase &other)const
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:132
['DiagonalBase '] EIGEN_DEVICE_FUNC []
DiagonalDifferenceReturnType operator-( constDiagonalBase &other)const
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:143
['DiagonalBase '] EIGEN_DEVICE_FUNC []
Eigen::DiagonalMatrix::m_diagonal
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:228
[] EIGEN_DEVICE_FUNC []
&operator=(constDiagonalBase &other)
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:241
['DiagonalBase '] EIGEN_DEVICE_FUNC []
&operator=(constDiagonalMatrix&other)
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:250
['DiagonalMatrix'] EIGEN_DEVICE_FUNC []
TriangularView::determinant
in /src/eigen/Eigen/src/Core/TriangularMatrix.h:274
[] EIGEN_DEVICE_FUNC []
Eigen::SimplicialLLT::determinant
in /src/eigen/Eigen/src/SparseCholesky/SimplicialCholesky.h:426
[] Scalar []
Eigen::SimplicialNonHermitianLLT::determinant
in /src/eigen/Eigen/src/SparseCholesky/SimplicialCholesky.h:595
[] Scalar []
Eigen::PartialPivLU ::determinant
in /src/eigen/Eigen/src/LU/PartialPivLU.h:515
[] typename PartialPivLU ::Scalar []
Eigen::FullPivLU ::determinant
in /src/eigen/Eigen/src/LU/FullPivLU.h:559
[] typename internal::traits ::Scalar []
Eigen::LDLT::vectorD
in /src/eigen/Eigen/src/Cholesky/LDLT.h:160
[] Diagonal []
Eigen::internal::UpperBidiagonalization::householderU
in /src/eigen/Eigen/src/SVD/UpperBidiagonalization.h:71
[] HouseholderUSequenceType []
diagonal_assert
in /src/eigen/test/diagonal.cpp:67
['MatrixType'] void []
generalized_eigensolver_real
in /src/eigen/test/eigensolver_generalized_real.cpp:17
['MatrixType'] void []
generalized_eigensolver_assert
in /src/eigen/test/eigensolver_generalized_real.cpp:89
[] void []
jacobi
in /src/eigen/test/jacobi.cpp:15
[] void []
test_conversion_to
in /src/eigen/test/float_conversion.cpp:34
[] void []
Action_hessenberg::calculate
in /src/eigen/bench/btl/actions/action_hessenberg.hh:83
[] void []
RDKit::Canon::getChiralBonds
in /src/rdkit/Code/GraphMol/new_canon.cpp:479
['ROMol', 'Atom*', 'std::vector '] void []
RDKit::MolStandardize::Reionizer::reionize
in /src/rdkit/Code/GraphMol/MolStandardize/Charge.cpp:98
['ROMol'] ROMol []
testFragmentOnSomeBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1815
[] void []
testGithubIssue429
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1877
[] void []
testGithubIssue430
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1912
[] void []
RDKit::fragmentOnSomeBondsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:46
['ROMol', 'python::object', 'unsigned int', 'bool', 'python::object', 'python::object', 'bool'] python::tuple []
testFragmentOnBRICSBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1662
[] void []
testGithub1734
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:2020
[] void []
testFragmentOnBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1554
[] void []
testGithubIssue511
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1947
[] void []
RDKit::fragmentOnBondsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:122
['ROMol', 'python::object', 'bool', 'python::object', 'python::object', 'python::list'] ROMol []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:53
[] SearchResults []
RDKit::SynthonSpaceSearch::SynthonSet::makeSynthonSearchMols
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:266
[] void []
RDKit::MolDraw2D_detail::DrawMolMCH::extractHighlights
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCH.cpp:35
['double'] void []
RDKit::MolDraw2D_detail::DrawMolMCHCircleAndLine::extractHighlights
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCHCircleAndLine.cpp:35
['double'] void []
RDKit::MolDraw2D_detail::DrawMol::createDrawObjects
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:125
[] void []
RDKit::MolDraw2D_detail::DrawMol::setTransformation
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:2878
['DrawMol'] void []
RDDepict::EmbeddedFrag::matchToTemplate
in /src/rdkit/Code/GraphMol/Depictor/EmbeddedFrag.cpp:456
['RDKit::INT_VECT', 'unsigned int'] bool []
RDKit::FeatTrees::molToBaseTree
in /src/rdkit/Code/GraphMol/Basement/FeatTrees/FeatTree.cpp:25
['ROMol'] FeatTreeGraphSPtr []
bug1684
in /src/eigen/test/array_reverse.cpp:168
[] void []
vectorVisitor
in /src/eigen/test/visitor.cpp:132
['VectorType'] void []
permutationmatrices
in /src/eigen/test/permutationmatrices.cpp:16
['MatrixType'] void []
check_qtvector_matrix
in /src/eigen/test/qtvector.cpp:19
['MatrixType'] void []
run_matrix_tests
in /src/eigen/test/conservative_resize.cpp:18
[] void []
run_vector_tests
in /src/eigen/test/conservative_resize.cpp:58
[] void []
triangular_square
in /src/eigen/test/triangular.cpp:40
['MatrixType'] void []
bug_159
in /src/eigen/test/selfadjoint.cpp:47
[] void []
upperbidiag
in /src/eigen/test/upperbidiagonalization.cpp:14
['MatrixType'] void []
test_dense_types
in /src/eigen/test/serializer.cpp:170
['T1', 'T2', 'T3'] void []
stable_norm
in /src/eigen/test/stable_norm.cpp:18
['MatrixType'] void []
lu_invertible
in /src/eigen/test/lu.cpp:98
[] void []
lu_partial_piv
in /src/eigen/test/lu.cpp:142
[] void []
vectorwiseop_array
in /src/eigen/test/vectorwiseop.cpp:16
['ArrayType'] void []
vectorwiseop_matrix
in /src/eigen/test/vectorwiseop.cpp:97
['MatrixType'] void []
vectorwiseop_mixedscalar
in /src/eigen/test/vectorwiseop.cpp:217
[] void []
fixedsizeVariadicVectorConstruction
in /src/eigen/test/initializer_list_construction.cpp:103
[] void []
mixingtypes
in /src/eigen/test/mixingtypes.cpp:48
[] void []
bug_817
in /src/eigen/test/product_extra.cpp:211
[] void []
bug_1308
in /src/eigen/test/product_extra.cpp:309
[] void []
bug_1311
in /src/eigen/test/product_small.cpp:227
[] void []
product_small_regressions
in /src/eigen/test/product_small.cpp:245
[] void []
product_sweep
in /src/eigen/test/product_small.cpp:279
['int', 'int', 'int'] void []
mapQuaternion
in /src/eigen/test/geo_quaternion.cpp:190
[] void []
check_stdlist_matrix
in /src/eigen/test/stdlist.cpp:16
['MatrixType'] void []
test_stl_iterators
in /src/eigen/test/stl_iterators.cpp:106
[] void []
test_stl_container_detection
in /src/eigen/test/stl_iterators.cpp:555
[] void []
selfadjoint
in /src/eigen/test/selfadjoint.cpp:17
['MatrixType'] void []
signed_integer_type_tests
in /src/eigen/test/integer_types.cpp:18
['MatrixType'] void []
eigensolver_verify_assert
in /src/eigen/test/eigensolver_complex.cpp:140
['MatrixType'] void []
product_large_regressions
in /src/eigen/test/product_large.cpp:38
[] void []
qr
in /src/eigen/test/qr_fullpivoting.cpp:16
[] void []
qr_invertible
in /src/eigen/test/qr_fullpivoting.cpp:71
[] void []
compare_bdc_jacobi_instance
in /src/eigen/test/bdcsvd.cpp:50
['bool'] void []
check_stddeque_matrix
in /src/eigen/test/stddeque.cpp:16
['MatrixType'] void []
ref_matrix
in /src/eigen/test/ref.cpp:34
['MatrixType'] void []
ref_vector
in /src/eigen/test/ref.cpp:80
['VectorType'] void []
ref_vector_fixed_sizes
in /src/eigen/test/ref.cpp:150
[] void []
test_sparseqr_scalar
in /src/eigen/test/sparseqr.cpp:43
[] void []
cod
in /src/eigen/test/qr_colpivoting.cpp:17
[] void []
sparse_solvers
in /src/eigen/test/sparse_solvers.cpp:29
['int', 'int'] void []
inverse_general_4x4
in /src/eigen/test/prec_inverse_4x4.cpp:26
['int'] void []
symm
in /src/eigen/test/product_symm.cpp:13
[] void []
sparse_product
in /src/eigen/test/sparse_product.cpp:37
[] void []
product_selfadjoint
in /src/eigen/test/product_selfadjoint.cpp:13
['MatrixType'] void []
inplace
in /src/eigen/test/inplace_decomposition.cpp:18
[] void []
transform_associativity
in /src/eigen/test/geo_transformations.cpp:517
['RotationType'] void []
map_class_vector
in /src/eigen/test/mapped_matrix.cpp:15
['VectorType'] void []
map_class_matrix
in /src/eigen/test/mapped_matrix.cpp:50
['MatrixType'] void []
basicStuff
in /src/eigen/test/basicstuff.cpp:25
['MatrixType'] void []
basicStuffComplex
in /src/eigen/test/basicstuff.cpp:164
['MatrixType'] void []
parametrizedline
in /src/eigen/test/geo_parametrizedline.cpp:17
['LineType'] void []
matrixRedux
in /src/eigen/test/redux.cpp:18
['MatrixType'] void []
vectorRedux
in /src/eigen/test/redux.cpp:93
['VectorType'] void []
map_static_methods
in /src/eigen/test/mapped_matrix.cpp:136
['VectorType'] void []
unaryview_stride
in /src/eigen/test/unaryview.cpp:13
['VectorType'] void []
test_unaryview_solve
in /src/eigen/test/unaryview.cpp:51
[] void []
constructors
in /src/eigen/test/skew_symmetric_matrix3.cpp:13
[] void []
assignments
in /src/eigen/test/skew_symmetric_matrix3.cpp:38
[] void []
plusMinus
in /src/eigen/test/skew_symmetric_matrix3.cpp:56
[] void []
multiplyScale
in /src/eigen/test/skew_symmetric_matrix3.cpp:87
[] void []
skewSymmetricMultiplication
in /src/eigen/test/skew_symmetric_matrix3.cpp:115
['Matrix'] void []
traceAndDet
in /src/eigen/test/skew_symmetric_matrix3.cpp:125
[] void []
zero_sized_objects
in /src/eigen/test/product_extra.cpp:129
['MatrixType'] void []
bug_854
in /src/eigen/test/eigensolver_selfadjoint.cpp:194
[] void []
bug_1014
in /src/eigen/test/eigensolver_selfadjoint.cpp:201
[] void []
householder
in /src/eigen/test/householder.cpp:14
['MatrixType'] void []
jacobisvd_verify_assert
in /src/eigen/test/jacobisvd.cpp:59
[] void []
bdcsvd_verify_assert
in /src/eigen/test/bdcsvd.cpp:75
[] void []
test_reference
in /src/eigen/test/nomalloc.cpp:173
['MatrixType'] void []
run_tests
in /src/eigen/test/accelerate_support.cpp:143
[] void []
qr_fixedsize
in /src/eigen/test/qr_colpivoting.cpp:169
[] void []
cod_fixedsize
in /src/eigen/test/qr_colpivoting.cpp:80
[] void []
test_basics
in /src/eigen/test/commainitializer.cpp:69
[] void []
cholesky_verify_assert
in /src/eigen/test/cholesky.cpp:441
[] void []
Camera::activateGL
in /src/eigen/demos/opengl/camera.cpp:197
[] void []
polynomialsolver
in /src/eigen/unsupported/test/polynomialsolver.cpp:164
['int'] void []
alignedvector3
in /src/eigen/unsupported/test/alignedvector3.cpp:25
[] void []
Eigen::SparseInverse::SparseInverse
in /src/eigen/unsupported/Eigen/src/SparseExtra/SparseInverse.h:142
['SparseLU '] void []
Eigen::HybridNonLinearSolver ::hybrj1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/HybridNonLinearSolver.h:121
['FVectorType', 'Scalar'] HybridNonLinearSolverSpace::Status []
Eigen::HybridNonLinearSolver ::hybrd1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/HybridNonLinearSolver.h:326
['FVectorType', 'Scalar'] HybridNonLinearSolverSpace::Status []
eigen3_interface::transposed_matrix_matrix_product
in /src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh:85
['gene_matrix', 'gene_matrix', 'gene_matrix'] void []
eigen3_interface::ata_product
in /src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh:90
['gene_matrix', 'gene_matrix'] void []
eigen3_interface::atv_product
in /src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh:166
['gene_matrix', 'gene_vector', 'gene_vector'] void []
eigen2_interface::transposed_matrix_matrix_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:105
['gene_matrix', 'gene_matrix', 'gene_matrix', 'int'] void []
eigen2_interface::ata_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:110
['gene_matrix', 'gene_matrix', 'int'] void []
eigen2_interface::aat_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:112
['gene_matrix', 'gene_matrix', 'int'] void []
eigen2_interface::atv_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:118
['gene_matrix', 'gene_vector', 'gene_vector', 'int'] void []
Eigen::ColPivHouseholderQR ::_solve_impl_transposed
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:610
['RhsType', 'DstType'] void []
Eigen::FullPivHouseholderQR ::_solve_impl_transposed
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:603
['RhsType', 'DstType'] void []
Eigen::internal::ordering_helper_at_plus_a
in /src/eigen/Eigen/src/OrderingMethods/Ordering.h:28
['MatrixType', 'MatrixType'] void []
Eigen::MetisOrdering::get_symmetrized_graph
in /src/eigen/Eigen/src/MetisSupport/MetisSupport.h:31
['MatrixType'] void []
&RealQZ ::compute(constMatrixType&A_in,constMatrixType&B_in,boolcomputeQZ)
in /src/eigen/Eigen/src/Eigenvalues/RealQZ.h:502
['MatrixType', 'MatrixType', 'bool'] RealQZ []
Eigen::LDLT ::_solve_impl
in /src/eigen/Eigen/src/Cholesky/LDLT.h:537
['RhsType', 'DstType'] void []
lines
in /src/eigen/test/geo_hyperplane.cpp:87
[] void []
planes
in /src/eigen/test/geo_hyperplane.cpp:126
[] void []
exponentialIdentity
in /src/eigen/test/skew_symmetric_matrix3.cpp:144
[] void []
exponentialOrthogonality
in /src/eigen/test/skew_symmetric_matrix3.cpp:160
[] void []
exponentialRotation
in /src/eigen/test/skew_symmetric_matrix3.cpp:169
[] void []
as_scalar_product
in /src/eigen/test/diagonalmatrices.cpp:140
['MatrixType'] void []
bug987
in /src/eigen/test/diagonalmatrices.cpp:166
[] void []
Eigen::internal::update
in /src/eigen/Eigen/src/Cholesky/LDLT.h:445
['MatrixType', 'TranspositionType', 'Workspace', 'WType'] EIGEN_STRONG_INLINE []
&LDLT ::rankUpdate( constMatrixBase &w,consttypenameLDLT ::RealScalarσ)
in /src/eigen/Eigen/src/Cholesky/LDLT.h:513
['MatrixBase ', 'typename LDLT ::RealScalar'] LDLT []
check_stdvector_matrix
in /src/eigen/test/stdvector.cpp:15
['MatrixType'] void []
linearStructure
in /src/eigen/test/linearstructure.cpp:18
['MatrixType'] void []
real_complex
in /src/eigen/test/linearstructure.cpp:77
[] void []
linearstructure_overflow
in /src/eigen/test/linearstructure.cpp:114
[] void []
test_spqr_scalar
in /src/eigen/test/spqr_support.cpp:29
[] void []
special_numbers
in /src/eigen/test/special_numbers.cpp:13
[] void []
test_parallelize_gemm
in /src/eigen/test/product_threaded.cpp:13
[] void []
array_for_matrix
in /src/eigen/test/array_for_matrix.cpp:13
['MatrixType'] void []
comparisons
in /src/eigen/test/array_cwise.cpp:654
['ArrayType'] void []
lpNorm
in /src/eigen/test/array_for_matrix.cpp:156
['VectorType'] void []
cwise_min_max
in /src/eigen/test/array_for_matrix.cpp:177
['MatrixType'] void []
nomalloc
in /src/eigen/test/nomalloc.cpp:24
['MatrixType'] void []
Eigen::setupRandomSvs
in /src/eigen/test/random_matrix_helper.h:200
['Index', 'RealScalar'] VectorType []
Eigen::setupRangeSvs
in /src/eigen/test/random_matrix_helper.h:225
['Index', 'RealScalar', 'RealScalar'] VectorType []
dontalign
in /src/eigen/test/dontalign.cpp:20
['MatrixType'] void []
syrk
in /src/eigen/test/product_syrk.cpp:13
['MatrixType'] void []
testMatrixType
in /src/eigen/unsupported/test/matrix_function.cpp:153
['MatrixType'] void []
nullary_internal_logic
in /src/eigen/test/nullary.cpp:257
[] void []
hyperplane
in /src/eigen/test/geo_hyperplane.cpp:17
['HyperplaneType'] void []
corners
in /src/eigen/test/corners.cpp:17
['MatrixType'] void []
corners_fixedsize
in /src/eigen/test/corners.cpp:46
[] void []
transformations_computed_scaling_continuity
in /src/eigen/test/geo_transformations.cpp:671
[] void []
data_and_stride
in /src/eigen/test/block.cpp:306
['MatrixType'] void []
unwind_test
in /src/eigen/test/block.cpp:355
[] void []
check_indexed_view
in /src/eigen/test/indexed_view.cpp:65
[] void []
check_tutorial_examples
in /src/eigen/test/indexed_view.cpp:530
[] void []
alignedboxCastTests
in /src/eigen/test/geo_alignedbox.cpp:416
['BoxType'] void []
jacobisvd_verify_inputs
in /src/eigen/test/jacobisvd.cpp:74
[] void []
svd_check_max_size_matrix
in /src/eigen/test/svd_common.h:501
['int', 'int'] void []
orthomethods_2
in /src/eigen/test/geo_orthomethods.cpp:77
[] void []
orthomethods
in /src/eigen/test/geo_orthomethods.cpp:106
[] void []
array_generic
in /src/eigen/test/array_cwise.cpp:476
['ArrayType'] void []
min_max
in /src/eigen/test/array_cwise.cpp:1042
['ArrayType'] void []
replicate
in /src/eigen/test/array_replicate.cpp:13
['MatrixType'] void []
test3dRotation
in /src/eigen/unsupported/test/matrix_power.cpp:54
['T'] void []
adolc_forward_jacobian
in /src/eigen/unsupported/test/forward_adolc.cpp:86
['Func'] void []
sparse_extra
in /src/eigen/unsupported/test/sparse_extra.cpp:53
['SparseMatrixType'] void []
check_marketio
in /src/eigen/unsupported/test/sparse_extra.cpp:126
[] void []
check_marketio_vector
in /src/eigen/unsupported/test/sparse_extra.cpp:139
[] void []
check_marketio_dense
in /src/eigen/unsupported/test/sparse_extra.cpp:150
[] void []
test_autodiff_jacobian
in /src/eigen/unsupported/test/autodiff.cpp:214
[] void []
realRoots_to_monicPolynomial_scalar
in /src/eigen/unsupported/test/polynomialutils.cpp:48
[] void []
CauchyBounds_scalar
in /src/eigen/unsupported/test/polynomialutils.cpp:83
[] void []
testIntersect1
in /src/eigen/unsupported/test/BVH.cpp:138
[] void []
testMinimize1
in /src/eigen/unsupported/test/BVH.cpp:155
[] void []
testIntersect2
in /src/eigen/unsupported/test/BVH.cpp:174
[] void []
testMinimize2
in /src/eigen/unsupported/test/BVH.cpp:196
[] void []
test_complex2d
in /src/eigen/unsupported/test/fft_test_shared.h:205
[] void []
test_nnls_random_problem
in /src/eigen/unsupported/test/NNLS.cpp:56
[] void []
test_nnls_handles_zero_rhs
in /src/eigen/unsupported/test/NNLS.cpp:104
[] void []
test_nnls_handles_Mx0_matrix
in /src/eigen/unsupported/test/NNLS.cpp:127
[] void []
test_nnls_handles_dependent_columns
in /src/eigen/unsupported/test/NNLS.cpp:170
[] void []
test_nnls_handles_wide_matrix
in /src/eigen/unsupported/test/NNLS.cpp:200
[] void []
test_nnls_with_half_precision
in /src/eigen/unsupported/test/NNLS.cpp:305
[] void []
test_nnls_special_case_solves_in_zero_iterations
in /src/eigen/unsupported/test/NNLS.cpp:322
[] void []
test_nnls_special_case_solves_in_n_iterations
in /src/eigen/unsupported/test/NNLS.cpp:349
[] void []
test_nnls_returns_NoConvergence_when_maxIterations_is_too_low
in /src/eigen/unsupported/test/NNLS.cpp:373
[] void []
test_nnls_default_maxIterations_is_twice_column_count
in /src/eigen/unsupported/test/NNLS.cpp:394
[] void []
test_nnls_does_not_allocate_during_solve
in /src/eigen/unsupported/test/NNLS.cpp:404
[] void []
test_nnls_repeated_calls_to_compute_and_solve
in /src/eigen/unsupported/test/NNLS.cpp:417
[] void []
array_special_functions
in /src/eigen/unsupported/test/special_functions.cpp:38
[] void []
check_global_interpolation2d
in /src/eigen/unsupported/test/splines.cpp:133
[] void []
check_global_interpolation_with_derivatives2d
in /src/eigen/unsupported/test/splines.cpp:166
[] void []
bench_svd
in /src/eigen/unsupported/bench/bench_svd.cpp:33
[] void []
Eigen::internal::bicgstabl
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/BiCGSTABL.h:47
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index'] bool []
bench_reverse
in /src/eigen/bench/bench_reverse.cpp:18
['MatrixType'] void []
benchEigenSolver
in /src/eigen/bench/benchEigenSolver.cpp:34
['MatrixType'] void []
benchLLT
in /src/eigen/bench/benchCholesky.cpp:28
['MatrixType'] void []
RDNumeric::Vector::normL1
in /src/rdkit/Code/Numerics/Vector.h:182
[] TYPE []
RDKit::Descriptors::createVoxelGrid
in /src/rdkit/Code/GraphMol/Descriptors/DCLV.cpp:556
['int', 'std::vector '] void []
test_numtraits
in /src/eigen/test/bfloat16_float.cpp:162
[] void []
test_roundtrip
in /src/eigen/test/bfloat16_float.cpp:32
[] void []
test_nextafter
in /src/eigen/test/bfloat16_float.cpp:356
[] void []
packetmath_test_IEEE_corner_cases
in /src/eigen/test/packetmath.cpp:842
['RefFunctorT', 'FunctorT'] void []
is_sign_exp_unspecified
in /src/eigen/test/packetmath.cpp:1501
['Scalar'] bool []
packetmath_complex
in /src/eigen/test/packetmath.cpp:1584
[] void []
test_complex_sqrt
in /src/eigen/test/sycl_basic.cpp:84
['size_t', 'Input', 'Output'] void []
test_numeric_limits
in /src/eigen/test/sycl_basic.cpp:329
['Input', 'Output'] void []
float_pow_test
in /src/eigen/test/array_cwise.cpp:381
[] void []
mixed_pow_test
in /src/eigen/test/array_cwise.cpp:386
[] void []
signbit_tests
in /src/eigen/test/array_cwise.cpp:464
[] void []
test_minmax_nan_propagation
in /src/eigen/unsupported/test/cxx11_tensor_expr.cpp:453
[] void []
test_isinf
in /src/eigen/unsupported/test/cxx11_tensor_comparisons.cpp:135
[] void []
test_isfinite
in /src/eigen/unsupported/test/cxx11_tensor_comparisons.cpp:159
[] void []
Eigen::internal::pndtri
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsPacketMath.h:64
['Packet'] EIGEN_DECLARE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
Eigen::internal::bottom_value
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFunctors.h:173
[] T []
Eigen::infinity
in /src/eigen/Eigen/src/Core/NumTraits.h:212
[] EIGEN_DEVICE_FUNC []
operator()(constScalar&x,constScalar&y)const
in /src/eigen/Eigen/src/Core/functors/BinaryFunctors.h:319
['Scalar', 'Scalar'] Scalar []
custom_complex::sqrt
in /src/eigen/test/CustomComplex.h:104
['CustomComplex '] CustomComplex []
Eigen::internal::complex_rsqrt
in /src/eigen/Eigen/src/Core/MathFunctionsImpl.h:211
['ComplexT'] EIGEN_DEVICE_FUNC []
EIGEN_ALWAYS_INLINEstd::complex exp(conststd::complex &x)
in /src/eigen/Eigen/src/Core/MathFunctions.h:1482
['std::complex '] EIGEN_DEVICE_FUNC []
EIGEN_ALWAYS_INLINEstd::complex exp2(conststd::complex &x)
in /src/eigen/Eigen/src/Core/MathFunctions.h:1539
['std::complex '] EIGEN_DEVICE_FUNC []
Eigen::internal::pisinf
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1009
['Packet'] EIGEN_DEVICE_FUNC []
patanh_float
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:1392
['Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
patanh_double
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:1421
['Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
Eigen::internal::erfc_double_large
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h:366
['T', 'T'] EIGEN_DEVICE_FUNC []
Eigen::internal::pnmsub
in /src/eigen/Eigen/src/Core/arch/SSE/Complex.h:496
['Packet1cd', 'Packet1cd', 'Packet1cd'] EIGEN_STRONG_INLINE []
Eigen::internal::EIGEN_DECLARE_CONST_FAST_Packet4i
in /src/eigen/Eigen/src/Core/arch/ZVector/PacketMath.h:83
[] void []
Eigen::internal::reducePacket
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFunctors.h:263
['Packet', 'Packet*'] EIGEN_DEVICE_FUNC []
typenameT::ScalarpblueNorm(constT&v)
in /src/eigen/bench/bench_norm.cpp:83
['T'] EIGEN_DONT_INLINE []
Eigen::packet_impl
in /src/eigen/Eigen/src/Core/ProductEvaluators.h:931
['Index', 'Index', 'Index'] EIGEN_STRONG_INLINE []
Eigen::packet_segment_impl
in /src/eigen/Eigen/src/Core/ProductEvaluators.h:950
['Index', 'Index', 'Index', 'Index', 'Index'] EIGEN_STRONG_INLINE []
Eigen::internal::plog2
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1125
['Packet'] EIGEN_DECLARE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
&operator*=(constPacket2cf&b)
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:69
['Packet2cf'] EIGEN_STRONG_INLINE []
&operator*=(constPacket1cd&b)
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:416
['Packet1cd'] EIGEN_STRONG_INLINE []
&operator/=(constPacket1cd&b)
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:371
['Packet1cd'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet4ul
in /src/eigen/Eigen/src/Core/arch/AVX/PacketMath.h:725
['Packet4ul', 'Packet4ul'] EIGEN_STRONG_INLINE []
Eigen::internal::pldexp_fast
in /src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h:1809
['Packet2d', 'Packet2d'] EIGEN_STRONG_INLINE []
Eigen::internal::psqrt_float_common
in /src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h:4705
['Packet'] EIGEN_STRONG_INLINE []
Eigen::internal::pdiv_float_common
in /src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h:4729
['Packet', 'Packet'] EIGEN_STRONG_INLINE []
Eigen::internal::pcarg
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1572
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::all_predux
in /src/eigen/Eigen/src/Core/Visitor.h:393
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::any_predux
in /src/eigen/Eigen/src/Core/Visitor.h:414
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::initpacket
in /src/eigen/Eigen/src/Core/Visitor.h:444
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::prsqrt_float_common
in /src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h:4643
['Packet'] Packet []
Eigen::internal::pminmax_propagate_numbers
in /src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h:1120
['Packet', 'Packet', 'Op'] EIGEN_STRONG_INLINE []
Eigen::internal::pminmax_propagate_nan
in /src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h:1129
['Packet', 'Packet', 'Op'] EIGEN_STRONG_INLINE []
Eigen::internal::ploadt_partial
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1398
['typename unpacket_traits ::type*', 'Index'] EIGEN_DEVICE_FUNC []
Eigen::TensorSycl::TensorContractionKernel::compute_tile_per_panel
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionSycl.h:825
['cl::sycl::nd_item<1>', 'ThreadProperties ', 'TiledMemory', 'PacketReturnType*', 'bool'] EIGEN_DEVICE_FUNC []
Eigen::TensorSycl::TensorContractionKernel::compute_panel
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionSycl.h:1067
['cl::sycl::nd_item<1>', 'VectorMapper', 'TensorMapper', 'OutScalar*', 'OutPtr', 'EIGEN_SYCL_LOCAL_MEM_UNSET_OR_ON*', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex'] EIGEN_DEVICE_FUNC []
Eigen::internal::run_segment
in /src/eigen/Eigen/src/Core/ProductEvaluators.h:797
['Index', 'Index', 'Lhs', 'Rhs', 'Index', 'Packet', 'Index', 'Index'] void []
operator-(void)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:432
[] EIGEN_STRONG_INLINE []
operator*(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:420
['Packet1cd'] EIGEN_STRONG_INLINE []
operator+(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:426
['Packet1cd'] EIGEN_STRONG_INLINE []
operator-(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:431
['Packet1cd'] EIGEN_STRONG_INLINE []
operator/(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:378
['Packet1cd'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet2cd
in /src/eigen/Eigen/src/Core/arch/AVX/Complex.h:444
['Packet2cd'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet4cd
in /src/eigen/Eigen/src/Core/arch/AVX512/Complex.h:455
['Packet4cd'] EIGEN_STRONG_INLINE []
packetmath
in /src/eigen/test/packetmath.cpp:524
[] void []
operator*(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:73
['Packet2cf'] EIGEN_STRONG_INLINE []
operator+(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:79
['Packet2cf'] EIGEN_STRONG_INLINE []
operator-(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:84
['Packet2cf'] EIGEN_STRONG_INLINE []
operator/(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:71
['Packet2cf'] EIGEN_STRONG_INLINE []
&operator/=(constPacket2cf&b)
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:72
['Packet2cf'] EIGEN_STRONG_INLINE []
Eigen::internal::pload2
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:194
['std::complex ', 'std::complex '] EIGEN_STRONG_INLINE []
Eigen::internal::Packet4cf
in /src/eigen/Eigen/src/Core/arch/AVX/Complex.h:454
['Packet4cf'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet1cf
in /src/eigen/Eigen/src/Core/arch/NEON/Complex.h:493
['Packet1cf'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet8cf
in /src/eigen/Eigen/src/Core/arch/AVX512/Complex.h:465
['Packet8cf'] EIGEN_STRONG_INLINE []
psqrt_complex
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:1545
['Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
generic_pow
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:2179
['Packet', 'Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
unary_pow::handle_nonint_nonint_errors
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:2357
['Packet', 'Packet', 'ScalarExponent'] EIGEN_DEVICE_FUNC []
RDNumeric::Vector::largestAbsValId
in /src/rdkit/Code/Numerics/Vector.h:207
[] unsigned int []
RDNumeric::Vector::largestValId
in /src/rdkit/Code/Numerics/Vector.h:221
[] unsigned int []
RDNumeric::Vector::smallestValId
in /src/rdkit/Code/Numerics/Vector.h:235
[] unsigned int []
RDNumeric::Vector::dotProduct
in /src/rdkit/Code/Numerics/Vector.h:249
['Vector '] TYPE []
RDNumeric::Matrix::getRow
in /src/rdkit/Code/Numerics/Matrix.h:117
['unsigned int', 'Vector '] void []
RDNumeric::Matrix::getCol
in /src/rdkit/Code/Numerics/Matrix.h:128
['unsigned int', 'Vector '] void []
RDNumeric::Matrix::getData
in /src/rdkit/Code/Numerics/Matrix.h:144
[] TYPE []
&assign(constMatrix &other)
in /src/rdkit/Code/Numerics/Matrix.h:150
['Matrix '] Matrix []
&operator+=(constMatrix &other)
in /src/rdkit/Code/Numerics/Matrix.h:165
['Matrix '] Matrix []
&operator-=(constMatrix &other)
in /src/rdkit/Code/Numerics/Matrix.h:182
['Matrix '] Matrix []
&transpose(Matrix &transpose)const
in /src/rdkit/Code/Numerics/Matrix.h:224
['Matrix '] Matrix []
ForceFields::PyForceField::addExtraPoint
in /src/rdkit/Code/ForceField/Wrap/PyForceField.h:36
['double', 'double', 'double'] int []
RDKit::MolToV2KMolBlockHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:768
['ROMol', 'python::object', 'int'] std::string []
RDKit::GetV3000MolFileAtomLine
in /src/rdkit/Code/GraphMol/FileParsers/MolFileWriter.cpp:742
['Atom*', 'Conformer*', 'boost::dynamic_bitset<>', 'unsigned int'] std::string []
RDKit::ResonanceMolSupplier::length
in /src/rdkit/Code/GraphMol/Resonance.cpp:1763
[] unsigned int []
RDKit::ResonanceMolSupplier::setProgressCallback
in /src/rdkit/Code/GraphMol/Resonance.cpp:1224
['ResonanceMolSupplierCallback*'] void []
RDKit::ResonanceMolSupplier::next
in /src/rdkit/Code/GraphMol/Resonance.cpp:1784
[] ROMol []
RDKit::ResonanceMolSupplier::moveTo
in /src/rdkit/Code/GraphMol/Resonance.cpp:1790
['unsigned int'] void []
RDKit::ResonanceMolSupplier
in /src/rdkit/Code/GraphMol/Resonance.h:86
[] class RDKIT_GRAPHMOL_EXPORT []
testGetMolFrags
in /src/rdkit/Code/GraphMol/molopstest.cpp:5496
[] void []
RDKit::RxnMolToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/MoleculeParser.cpp:71
['ROMol'] ChemicalReaction []
RDKit::addReactionToPNGStringHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:490
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionToPNGFileHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:504
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:266
['ChemicalReaction', 'std::vector >'] void []
RDKit::ChemicalReactionToCXRxnSmarts
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:157
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::ChemicalReactionToCXRxnSmiles
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:164
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::v1::RxnSmartsToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:114
['std::string'] ChemicalReaction []
operator""_rxnsmarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:391
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::PNGStringToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:339
['std::string'] ChemicalReaction []
RDKit::v1::PNGFileToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:344
['std::string'] ChemicalReaction []
RDKit::v1::PNGStreamToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:334
['std::istream'] ChemicalReaction []
operator""_rxnsmiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:402
['char*', 'size_t'] std::unique_ptr []
~Tempfile()
in /src/rdkit/External/YAeHMOP/EHTTools.cpp:53
[] void []
RDKit::MolStandardize::LargestFragmentChooser::choose
in /src/rdkit/Code/GraphMol/MolStandardize/Fragment.cpp:181
['ROMol'] ROMol []
RDKit::MolStandardize::FragmentValidation::validate
in /src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp:87
['ROMol', 'bool'] std::vector []
RDKit::MolStandardize::Normalizer::normalize
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:156
['ROMol'] ROMol []
RDKit::MolHash::SplitMolecule
in /src/rdkit/Code/GraphMol/MolHash/normalize.cpp:53
['RWMol*', 'std::vector '] void []
RDKit::deleteSubstructs
in /src/rdkit/Code/GraphMol/ChemTransforms/ChemTransforms.cpp:103
['ROMol', 'ROMol', 'bool', 'bool'] ROMol []
maccs_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:327
[] Datum []
testMACCS
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2301
[] void []
testGitHubIssue195
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2845
[] void []
test_fingerprints
in /src/rdkit/Code/MinimalLib/cffi_test.c:648
[] void []
test_partial_sanitization
in /src/rdkit/Code/MinimalLib/cffi_test.c:2151
[] void []
JSMolBase::get_maccs_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:284
[] std::string []
get_maccs_fp_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:335
['JSMolBase'] emscripten::val []
RDKit::MolFragmentToCXSmiles
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesWrite.cpp:1026
['ROMol', 'SmilesWriteParams', 'std::vector ', 'std::vector *', 'std::vector *', 'std::vector *'] std::string []
computeNMMolHash
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:2124
['CROMol', 'char*'] char []
MolHashHelper
in /src/rdkit/Code/GraphMol/MolHash/Wrap/rdMolHash.cpp:20
['ROMol', 'MolHash::HashFunction', 'bool', 'unsigned'] std::string []
RDMolecule::GetSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:38
['char**'] NS_IMETHODIMP []
RDKit::pickCanonical
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h:394
['Iterable'] ROMol []
RDKit::MolToText
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupUtils.cpp:140
['ROMol'] std::string []
RDKit::addFingerprintToRGroupData
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp:49
['RGroupData*'] void []
RDKit::MolToRandomSmilesHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:549
['ROMol', 'unsigned int', 'unsigned int', 'bool', 'bool', 'bool', 'bool'] python::list []
fragmentMolHelper
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:20
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper2
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:49
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper3
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:79
['RDKit::ROMol', 'python::object', 'unsigned int', 'unsigned int', 'bool'] python::tuple []
testCarboxylicAcids
in /src/rdkit/Code/GraphMol/StructChecker/testStructChecker.cpp:801
[] void []
RDKit::Add2DCoordsToMol
in /src/rdkit/Code/GraphMol/Depictor/Basement/Depictor.cpp:35
['ROMol', 'bool'] int []
testEEM2
in /src/rdkit/Code/GraphMol/Descriptors/testEEM.cpp:109
[] void []
testSeq
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:36
['char*'] void []
testHELM
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:45
['char*'] void []
RDKit::addMoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:240
['ROMol', 'int', 'std::vector >', 'unsigned'] void []
testOneAtropisomersCanon
in /src/rdkit/Code/GraphMol/SmilesParse/cxsmiles_test.cpp:854
['SmilesTest*'] void []
RDKit::canonicalizeStereoGroupsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:907
['ROMol', 'RDKit::StereoGroupAbsOptions', 'unsigned int'] ROMol []
RDKit::addMolToPNGStringHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:608
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::addMolToPNGFileHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:596
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::GetMolFrags
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:617
['ROMol', 'bool', 'bool'] python::tuple []
largestFragmentOnly
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:40
['RDKit::RascalMCES::RascalResult'] void []
RDKit::RascalMCES::RascalResult::trimSmallFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:148
['unsigned int'] void []
RDKit::RascalMCES::RascalResult::applyMaxFragSep
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:386
[] void []
RDKit::RascalMCES::RascalResult::getLargestFragSize
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:658
[] unsigned int []
RDKit::RascalMCES::RascalResult::getNumFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:616
[] int []
RDKit::rascalClusterWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:126
['python::object', 'python::object'] python::list []
RDKit::findMCESWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:82
['ROMol', 'ROMol', 'python::object'] python::list []
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::verifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp:180
['ROMol'] bool []
testUFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:208
[] void []
testUFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:360
[] void []
testSFIssue1653802
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:648
[] void []
mmffValidationSuite
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:211
['int', 'char*[]'] int []
testMMFFAllConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1403
[] void []
testMMFFTorsionConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1608
[] void []
testMMFFCopy
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1670
[] void []
testMMFFButaneScan
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1765
[] void []
testAddConformersFromTrajectory
in /src/rdkit/Code/GraphMol/Trajectory/trajectoryTest.cpp:309
[] void []
RDKit::MMFFOptimizeMolecule
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:114
['ROMol'] int []
RDKit::MMFFGetMoleculeForceField
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:153
['ROMol', 'ForceFields::PyMMFFMolProperties*'] ForceFields::PyForceField []
testIssue239
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:440
[] void []
testCalcEnergyPassedCoords
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:471
[] void []
testCalcGrad
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:512
[] void []
testSFIssue2378119
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:696
[] void []
testMMFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:311
[] void []
testMMFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:395
[] void []
testIssue242
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:569
[] void []
testGithub308
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:627
[] void []
runblock_mmff
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp:36
['std::vector '] void []
testMMFFMultiThread3
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:994
[] void []
testGithub6728
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:1072
[] void []
RDKit::MMFFConfsHelper
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:52
['ROMol', 'int', 'int', 'std::string', 'double', 'bool'] python::object []
testMMFFMultiThread2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:956
[] void []
testMMFFO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:196
[] void []
testCrippenO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:244
[] void []
testMMFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:146
[] void []
RDKit::StructureCheck::StripSmallFragments
in /src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp:39
['RWMol', 'bool'] bool []
testValidRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1781
[] void []
RDDepict::CoordinateTemplates::setRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:85
['std::string'] void []
RDDepict::CoordinateTemplates::addRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:96
['std::string'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:216
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::Synthon::setSearchMol
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:111
['std::unique_ptr '] void []
RDKit::MolEnumerator::LinkNodeOp::initFromMol
in /src/rdkit/Code/GraphMol/MolEnumerator/LinkNode.cpp:32
[] void []
testFragmentation
in /src/rdkit/Code/GraphMol/FileParsers/file_parsers_catch.cpp:7156
['FragTest'] void []
test_get_mol_frags
in /src/rdkit/Code/MinimalLib/cffi_test.c:1339
[] void []
JSMolBase::get_frags
in /src/rdkit/Code/MinimalLib/minilib.cpp:550
['std::string'] std::pair []
testMolFragsWithQuery
in /src/rdkit/Code/GraphMol/molopstest.cpp:5191
[] void []
RDKit::splitMolByPDBResidues
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:209
['ROMol', 'python::object', 'bool'] python::dict []
RDKit::splitMolByPDBChainId
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:233
['ROMol', 'python::object', 'bool'] python::dict []
RunTests
in /src/rdkit/Code/GraphMol/FileParsers/test1.cpp:5425
[] void []
testAtomListLineRoundTrip
in /src/rdkit/Code/GraphMol/test1.cpp:1207
[] void []
RDKit::RingInfo::numRelevantCycles
in /src/rdkit/Code/GraphMol/RingInfo.cpp:276
[] unsigned int []
testGithubIssue8
in /src/rdkit/External/INCHI-API/test.cpp:198
[] void []
testGithubIssue40
in /src/rdkit/External/INCHI-API/test.cpp:234
[] void []
testGithubIssue67
in /src/rdkit/External/INCHI-API/test.cpp:254
[] void []
testGithubIssue68
in /src/rdkit/External/INCHI-API/test.cpp:273
[] void []
testGithubIssue437
in /src/rdkit/External/INCHI-API/test.cpp:336
[] void []
testGithubIssue562
in /src/rdkit/External/INCHI-API/test.cpp:541
[] void []
testGithubIssue1572
in /src/rdkit/External/INCHI-API/test.cpp:585
[] void []
testGithub3645
in /src/rdkit/External/INCHI-API/test.cpp:827
[] void []
testGithub6172
in /src/rdkit/External/INCHI-API/test.cpp:887
[] void []
RDMolecule::GetMW
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:25
['double*'] NS_IMETHODIMP []
molcmp
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:552
['CROMol', 'CROMol'] int []
reactioncmp
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:2005
['CChemicalReaction', 'CChemicalReaction'] int []
RDKit::SynthonSpaceSearch::Synthon::readFromDBStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:151
['std::istream', 'std::uint32_t'] void []
RDKit::StructureCheck::AddMWMF
in /src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp:28
['RWMol', 'bool'] void []
RDKit::Descriptors::calcExactMW
in /src/rdkit/Code/GraphMol/Descriptors/MolDescriptors.cpp:39
['ROMol', 'bool'] double []
mol_formula
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:340
[] Datum []
RDKit::Descriptors::calcMolFormula
in /src/rdkit/Code/GraphMol/Descriptors/MolDescriptors.cpp:44
['ROMol', 'bool', 'bool'] std::string []
RDKit::Chirality::assignLegacyCIPLabels
in /src/rdkit/Code/GraphMol/Chirality.cpp:1961
['ROMol', 'bool'] void []
testAssignStereochemistryFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:2667
[] void []
RDKit::determineBonds
in /src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp:495
['RWMol', 'bool', 'int', 'double', 'bool', 'bool', 'bool', 'bool', 'size_t'] void []
test9
in /src/rdkit/Code/GraphMol/Substruct/test1.cpp:540
[] void []
testChiralityAndRemoveHs
in /src/rdkit/Code/GraphMol/molopstest.cpp:2764
[] void []
testSFIssue1894348
in /src/rdkit/Code/GraphMol/molopstest.cpp:2939
[] void []
testSFNetIssue2951221
in /src/rdkit/Code/GraphMol/molopstest.cpp:3701
[] void []
testGithubIssue717
in /src/rdkit/Code/GraphMol/molopstest.cpp:6457
[] void []
testGithubIssue754
in /src/rdkit/Code/GraphMol/molopstest.cpp:6762
[] void []
testGithubIssue1021
in /src/rdkit/Code/GraphMol/molopstest.cpp:7313
[] void []
testGithub1614
in /src/rdkit/Code/GraphMol/molopstest.cpp:7688
[] void []
testRemoveAndTrackIsotopes
in /src/rdkit/Code/GraphMol/molopstest.cpp:8021
[] void []
testMol1
in /src/rdkit/Code/GraphMol/testChirality.cpp:33
[] void []
testRoundTrip
in /src/rdkit/Code/GraphMol/testChirality.cpp:121
[] void []
testMol2
in /src/rdkit/Code/GraphMol/testChirality.cpp:268
[] void []
testSmiles1
in /src/rdkit/Code/GraphMol/testChirality.cpp:336
[] void []
testChiralityCleanup
in /src/rdkit/Code/GraphMol/testChirality.cpp:727
[] void []
testChiralityFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:1100
[] void []
testIssue2705543
in /src/rdkit/Code/GraphMol/testChirality.cpp:1715
[] void []
testIssue2762917
in /src/rdkit/Code/GraphMol/testChirality.cpp:1870
[] void []
testIssue3009911
in /src/rdkit/Code/GraphMol/testChirality.cpp:2007
[] void []
testFindChiralAtoms
in /src/rdkit/Code/GraphMol/testChirality.cpp:2168
[] void []
testGithub87
in /src/rdkit/Code/GraphMol/testChirality.cpp:2292
[] void []
testGithub90
in /src/rdkit/Code/GraphMol/testChirality.cpp:2332
[] void []
testGithub553
in /src/rdkit/Code/GraphMol/testChirality.cpp:2395
[] void []
testGithub803
in /src/rdkit/Code/GraphMol/testChirality.cpp:2452
[] void []
testDoubleBondStereoInRings
in /src/rdkit/Code/GraphMol/testChirality.cpp:2703
[] void []
testGithub4494
in /src/rdkit/Code/GraphMol/testChirality.cpp:3136
[] void []
testSMILES
in /src/rdkit/Code/GraphMol/memtest1.cpp:38
[] void []
testBondDirRemoval
in /src/rdkit/Code/GraphMol/testChirality.cpp:1653
[] void []
RDKit::molToSmarts
in /src/rdkit/Code/GraphMol/SmilesParse/SmartsWrite.cpp:827
['ROMol', 'SmilesWriteParams', 'std::vector ', 'boost::dynamic_bitset<>*'] std::string []
RDKit::v2::MarvinParser::MarvinCMLReader::parseReaction
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinParser.cpp:92
['boost::property_tree::ptree', 'boost::property_tree::ptree'] std::unique_ptr []
RDKit::EnumerateStereoisomers::StereoisomerEnumerator::next
in /src/rdkit/Code/GraphMol/EnumerateStereoisomers/EnumerateStereoisomers.cpp:69
[] std::unique_ptr []
test12DoubleBondStereochem
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1276
[] void []
test17Issue1920627
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1712
[] void []
test19Issue2050085
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2113
[] void []
test54RedundantProductMappingNumbersAndRSChirality
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5094
[] void []
test55RedundantProductMappingNumbersAndEZStereochemistry
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5376
[] void []
RDKit::MolStandardize::Operations::prepareForValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:149
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Operations::standardize
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:283
['RWMOL_SPTR', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
testMetalDisconnectorLigandExpo
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:625
[] void []
RDKit::MolStandardize::TautomerEnumerator::enumerate
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:247
['ROMol'] TautomerEnumeratorResult []
RDKit::MolStandardize::TautomerEnumerator::canonicalize
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:567
['ROMol', 'boost::function '] ROMol []
RDKit::MolStandardize::TautomerEnumerator::canonicalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:580
['RWMol', 'boost::function '] void []
atompair_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:302
[] Datum []
blobToAtomPairFingerprint
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:251
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
testAtomPairOld
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:163
[] void []
testRootedAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1622
[] void []
testIgnoreAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1654
[] void []
testChiralPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2434
[] void []
testPairsAndTorsionsOptions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2039
[] void []
testGitHubIssue25
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2642
[] void []
testGitHubIssue334
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3051
[] void []
testAtomPairFPDifference
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:2427
[] void []
testAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1386
[] void []
testAtomPairs2
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1439
[] void []
testGitHubIssue1993
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3541
[] void []
GetAtomPairFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:213
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool', 'bool', 'int'] RDKit::SparseIntVect []
atompairbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:291
[] Datum []
GetHashedAtomPairFingerprintAsBitVect
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:312
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'unsigned int', 'bool', 'bool', 'int'] ExplicitBitVect []
testHashedAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1463
[] void []
test3DAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2781
[] void []
GetHashedAtomPairFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:231
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool', 'bool', 'int'] RDKit::SparseIntVect []
testTopologicalTorsionFPOld
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:1574
[] void []
testTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1510
[] void []
testBulkTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1604
[] void []
testRootedTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1729
[] void []
testIgnoreTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1761
[] void []
testChiralTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2537
[] void []
testGitHubIssue811
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3216
[] void []
GetTopologicalTorsionFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:250
['RDKit::ROMol', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool'] RDKit::SparseIntVect []
torsion_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:319
[] Datum []
testHashedTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1555
[] void []
GetHashedTopologicalTorsionFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:275
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool'] RDKit::SparseIntVect []
torsionbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:309
[] Datum []
GetHashedTopologicalTorsionFingerprintAsBitVect
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:293
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'unsigned int', 'bool'] ExplicitBitVect []
RDKit::FingerprintGenerator ::getSparseCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:554
['std::vector ', 'int'] std::vector >> []
RDKit::FingerprintGenerator ::getSparseFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:532
['std::vector ', 'int'] std::vector > []
RDKit::FingerprintGenerator ::getCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:543
['std::vector ', 'int'] std::vector >> []
RDKit::FingerprintGenerator ::getFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:521
['std::vector ', 'int'] std::vector > []
testStereochem
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:336
[] void []
testIssue153
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:984
[] void []
testIssue157
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1057
[] void []
testBug1844617
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1911
[] void []
testBug1844959
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:2016
[] void []
testGithub608
in /src/rdkit/Code/GraphMol/test1.cpp:1318
[] void []
testGithub6370
in /src/rdkit/Code/GraphMol/test1.cpp:1699
[] void []
RDMIF::HBond::HBond
in /src/rdkit/Code/GraphMol/MolInteractionFields/MIFDescriptors.cpp:614
['RDKit::ROMol', 'int', 'std::string', 'bool', 'double'] void []
testIssue256
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1563
[] void []
fmcs_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:503
[] Datum []
RDKitImpl::MolFromSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDKitImpl.cpp:25
['char*', 'IRDMolecule**'] NS_IMETHODIMP []
smilesToBlob
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:146
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
test10
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1188
[] void []
test12
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1268
[] void []
testIssue277
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1712
[] void []
RDKitSV::RDKitSVMainWindow::RDKitSVMainWindow
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:51
['int', 'char**'] void []
RDKitSV::RDKitSVMainWindow::slot_read_mols
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:484
[] void []
operator""_smiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:237
['char*', 'size_t'] std::unique_ptr []
testKappa2
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1390
[] void []
testKappa3
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1443
[] void []
RDKit::v2::FileParsers::TDTMolSupplier::next
in /src/rdkit/Code/GraphMol/FileParsers/TDTMolSupplier.cpp:263
[] std::unique_ptr []
mol_to_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:208
[] Datum []
mol_to_v3kctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:227
[] Datum []
RDKitDraw::paintEvent
in /src/rdkit/Code/Demos/RDKit/Draw/qtDemo/qtdraw_demo.cc:42
['QPaintEvent*'] void []
DepictDemo
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:191
[] void []
test28RxnDepictor
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2887
[] void []
RDKit::Compute2DCoordsForReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:266
['RDKit::ChemicalReaction'] void []
MolGetSVG
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:855
['CROMol', 'unsigned int', 'unsigned int', 'char*', 'char*'] char []
RDKit::prepareAndDrawMoleculeHelper
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:267
['MolDraw2D', 'ROMol', 'std::string', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int', 'bool'] void []
RDKit::MinimalLib::DrawerFromDetails::draw_mol
in /src/rdkit/Code/MinimalLib/common_defs.h:81
['ROMol'] std::string []
draw_to_canvas
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:83
['JSMolBase', 'emscripten::val', 'int', 'int'] std::string []
RDKit::MolDraw2D::drawReaction
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2D.cpp:280
['ChemicalReaction', 'bool', 'std::vector *', 'std::vector *'] void []
RDKit::MolDraw2D_detail::DrawMol::initDrawMolecule
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:172
['ROMol'] void []
test8PrepareMolForDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1255
[] void []
testGithub852
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1658
[] void []
testGithub860
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1774
[] void []
testGithub910
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1856
[] void []
testGithub932
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1902
[] void []
testGithub953
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1922
[] void []
testGithub983
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1942
[] void []
testCrossedBonds
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2258
[] void []
test10DrawSecondMol
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2278
[] void []
test11DrawMolGrid
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2429
[] void []
test13JSONConfig
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2595
[] void []
testGithub1090
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2660
[] void []
testGithub1035
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2692
[] void []
testGithub1271
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2742
[] void []
testGithub1322
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2874
[] void []
test14BWPalette
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2951
[] void []
test16MoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3076
[] void []
testGithub2063
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3485
[] void []
testGithub2151
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3560
[] void []
testGithub2762
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3604
[] void []
testGithub3112
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3845
[] void []
test23JSONAtomColourPalette
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4584
[] void []
testGithub4496
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4621
[] void []
RDKit::prepMolForDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:430
['ROMol*', 'bool', 'bool', 'bool', 'bool', 'bool'] ROMol []
test_io
in /src/rdkit/Code/MinimalLib/cffi_test.c:198
[] void []
test_modifications
in /src/rdkit/Code/MinimalLib/cffi_test.c:762
[] void []
test_coords
in /src/rdkit/Code/MinimalLib/cffi_test.c:873
[] void []
test_wedging_all_within_scaffold
in /src/rdkit/Code/MinimalLib/cffi_test.c:1545
[] void []
test_wedging_outside_scaffold
in /src/rdkit/Code/MinimalLib/cffi_test.c:1685
[] void []
test_wedging_if_no_match
in /src/rdkit/Code/MinimalLib/cffi_test.c:1816
[] void []
test_get_molblock_use_molblock_wedging
in /src/rdkit/Code/MinimalLib/cffi_test.c:2920
[] void []
test_get_mol_remove_hs
in /src/rdkit/Code/MinimalLib/cffi_test.c:3119
[] void []
JSMolBase::get_molblock
in /src/rdkit/Code/MinimalLib/minilib.cpp:154
['std::string'] std::string []
JSMolBase::get_v3Kmolblock
in /src/rdkit/Code/MinimalLib/minilib.cpp:157
['std::string'] std::string []
RDKit::molToACS1996SVG
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:710
['ROMol', 'std::string', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int'] std::string []
testGithub781
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1383
[] void []
testGithub774
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1562
[] void []
test9MolLegends
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1638
[] void []
testDeuteriumTritium
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2073
[] void []
testGithub2931
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3636
[] void []
test21FontFile
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4134
[] void []
test22ExplicitMethyl
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4174
[] void []
testGithub3305
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4208
[] void []
RDKit::MolDisplay2DWidget::set_display_mol
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/MolDisplay2DWidget.cc:38
['ROMOL_SPTR'] void []
testAddHs
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:182
[] void []
testRemoveHsCrash
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:444
[] void []
testIssue2091304
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:456
[] void []
testGitHubIssue910
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:784
[] void []
testGitHubIssue1073
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:817
[] void []
testConstrainedCoords
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:836
[] void []
testGitHubIssue1112
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:873
[] void []
testGitHubIssue1286
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:894
[] void []
testGithub1691
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:965
[] void []
testGithub2027
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1039
[] void []
RDDepict::GenerateDepictionMatching3DStructure
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:174
['RDKit::ROMol', 'RDKit::ROMol', 'int', 'python::object', 'bool'] void []
RDDepict::Compute2DCoords
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:33
['RDKit::ROMol', 'bool', 'bool', 'python::dict'] unsigned int []
testCisTrans
in /src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp:1014
[] void []
testStereoRound
in /src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp:1054
[] void []
RDKit::_MolToMaeCtBlock
in /src/rdkit/Code/GraphMol/FileParsers/MaeWriter.cpp:492
['ROMol', 'int', 'STR_VECT'] std::shared_ptr []
JSMolBase::set_new_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:392
['bool'] bool []
JSMolBase::get_new_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:405
['bool'] std::string []
RDDepict::Compute2DCoordsMimicDistmat
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:65
['RDKit::ROMol', 'python::object', 'bool', 'bool', 'double', 'unsigned int', 'unsigned int', 'int', 'bool'] unsigned int []
RDKit::Descriptors::numAtomStereoCenters
in /src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp:510
['ROMol'] unsigned int []
RDKit::Descriptors::numUnspecifiedAtomStereoCenters
in /src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp:532
['ROMol'] unsigned int []
testIssue3525000
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:550
[] void []
RDKit::v2::FileParsers::build_mol
in /src/rdkit/Code/GraphMol/FileParsers/MaeMolSupplier.cpp:452
['RWMol', 'mae::Block', 'bool', 'bool'] void []
RDKit::ParseV3000RxnBlock
in /src/rdkit/Code/GraphMol/ChemReactions/MDLParser.cpp:177
['std::istream', 'unsigned int', 'MolFileParserParams', 'std::unique_ptr '] void []
RDKit::v2::FileParsers::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:1303
['std::string', 'MolFileParserParams', 'MolFromSCSRParams'] std::unique_ptr []
RDKit::MolFromSCSRFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:200
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:174
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::v2::FileParsers::MolFromSCSRMolConverter::convert
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:770
[] std::unique_ptr []
RDKit::MolStandardize::Operations::parse
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:95
['std::string', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
testMolFileGithub8265
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:1633
[] void []
RDKit::v1::MolBlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:157
['std::string'] RWMol []
operator""_ctab(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:492
['char*', 'size_t'] std::unique_ptr []
testPBFEdges
in /src/rdkit/Code/GraphMol/Descriptors/testPBF.cpp:56
[] void []
RDKit::v2::FileParsers::MultithreadedSDMolSupplier::processMoleculeRecord
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.cpp:246
['std::string', 'unsigned int'] RWMol []
RDKit::v1::Mol2BlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:355
['std::string'] RWMol []
operator""_mol2(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:501
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::Mol2FileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:303
['std::string'] RWMol []
testIssue114
in /src/rdkit/Code/GraphMol/FileParsers/testMol2ToMol.cpp:312
['std::string'] void []
JSMolBase::remove_hs_in_place
in /src/rdkit/Code/MinimalLib/minilib.cpp:462
['std::string'] bool []
JSMolBase::get_stereo_tags
in /src/rdkit/Code/MinimalLib/minilib.cpp:310
[] std::string []
JSMolBase::add_hs_in_place
in /src/rdkit/Code/MinimalLib/minilib.cpp:478
[] bool []
testPotentialStereoBonds
in /src/rdkit/Code/GraphMol/molopstest.cpp:6492
[] void []
testSetBondStereo
in /src/rdkit/Code/GraphMol/molopstest.cpp:6623
[] void []
testIssue188
in /src/rdkit/Code/GraphMol/molopstest.cpp:1639
[] void []
RDKit::AtomElectrons::assignFormalCharge
in /src/rdkit/Code/GraphMol/Resonance.cpp:212
[] void []
RDKit::AtomElectrons::initTvNbFcFromAtom
in /src/rdkit/Code/GraphMol/Resonance.cpp:322
[] void []
RDKit::AtomElectrons::findAllowedBonds
in /src/rdkit/Code/GraphMol/Resonance.cpp:328
['unsigned int'] std::uint8_t []
RDKit::AtomElectrons::finalizeAtom
in /src/rdkit/Code/GraphMol/Resonance.cpp:450
[] void []
testGithub336
in /src/rdkit/External/AvalonTools/test1.cpp:322
[] void []
mol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:45
[] Datum []
mol_from_smarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:157
[] Datum []
mol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:174
[] Datum []
qmol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:191
[] Datum []
qmol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:382
[] Datum []
mol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:112
[] Datum []
qmol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:135
[] Datum []
is_valid_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:70
[] Datum []
is_valid_ctab
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:84
[] Datum []
testSFNetIssue2196817
in /src/rdkit/Code/GraphMol/molopstest.cpp:3353
[] void []
testSimpleAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:6923
[] void []
testMMFFAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:6999
[] void []
testCustomAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:7049
[] void []
testGithubIssue1730
in /src/rdkit/Code/GraphMol/molopstest.cpp:7080
[] void []
testGithub1622
in /src/rdkit/Code/GraphMol/molopstest.cpp:7536
[] void []
testGithubIssue3
in /src/rdkit/External/INCHI-API/test.cpp:163
[] void []
mol_murckoscaffold
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:400
[] Datum []
BuildSimpleMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:33
[] void []
CleanupMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:205
[] void []
runMolFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:50
['std::string'] void []
runSDFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:63
['std::string'] void []
testSFIssue1836576
in /src/rdkit/Code/GraphMol/molopstest.cpp:2732
[] void []
testAromaticityEdges
in /src/rdkit/Code/GraphMol/molopstest.cpp:2985
[] void []
testSFNetIssue2313979
in /src/rdkit/Code/GraphMol/molopstest.cpp:3618
[] void []
testSanitizeNonringAromatics
in /src/rdkit/Code/GraphMol/molopstest.cpp:3664
[] void []
testSFNetIssue3525076
in /src/rdkit/Code/GraphMol/molopstest.cpp:4141
[] void []
testSFNetIssue249
in /src/rdkit/Code/GraphMol/molopstest.cpp:4677
[] void []
testGithub1605
in /src/rdkit/Code/GraphMol/molopstest.cpp:7515
[] void []
testGithub1703
in /src/rdkit/Code/GraphMol/molopstest.cpp:7659
[] void []
testGithub1810
in /src/rdkit/Code/GraphMol/molopstest.cpp:7896
[] void []
testIsRingFused
in /src/rdkit/Code/GraphMol/molopstest.cpp:8590
[] void []
mol_adjust_query_properties
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:435
[] Datum []
testAdjustQueryProperties
in /src/rdkit/Code/GraphMol/molopstest.cpp:5768
[] void []
RDKit::Abbreviations::Utils::parseLinkers
in /src/rdkit/Code/GraphMol/Abbreviations/Abbreviations.h:95
['std::string'] std::vector []
JSMolBase::condense_abbreviations
in /src/rdkit/Code/MinimalLib/minilib.cpp:485
['double', 'bool'] std::string []
JSMolBase::condense_abbreviations_from_defs
in /src/rdkit/Code/MinimalLib/minilib.cpp:497
['std::string', 'double', 'bool'] std::string []
mol_to_xqmol
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:475
[] Datum []
RDKit::adjustQueryPropertiesHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:880
['ROMol', 'python::object'] ROMol []
testGenericQueries
in /src/rdkit/Code/GraphMol/GenericGroups/generic_tests.cpp:836
[] void []
RDDepict::prepareTemplateForRGroups
in /src/rdkit/Code/GraphMol/Depictor/DepictUtils.cpp:542
['RDKit::RWMol'] std::unique_ptr []
test7a
in /src/rdkit/Code/GraphMol/hanoitest.cpp:971
[] void []
RDKit::ResonanceMolSupplier::assignBondsFormalCharges
in /src/rdkit/Code/GraphMol/Resonance.cpp:1831
['std::vector '] ROMol []
TestAssignChiralTypesFromMolParity::TestAssignChiralTypesFromMolParity
in /src/rdkit/Code/GraphMol/testChirality.cpp:2800
['ROMol'] void []
testIssue164
in /src/rdkit/Code/GraphMol/testPickler.cpp:150
[] void []
MolOps::Hybridizations::Hybridizations(constROMol&mol)
in /src/rdkit/Code/GraphMol/MolOps.cpp:459
['ROMol'] void []
testMisc
in /src/rdkit/Code/GraphMol/test1.cpp:431
[] void []
testDegree
in /src/rdkit/Code/GraphMol/test1.cpp:513
[] void []
testIssue2381580
in /src/rdkit/Code/GraphMol/test1.cpp:624
[] void []
testIssue2840217
in /src/rdkit/Code/GraphMol/test1.cpp:761
[] void []
testGithub1843
in /src/rdkit/Code/GraphMol/test1.cpp:1592
[] void []
testMol
in /src/rdkit/Code/GraphMol/memtest1.cpp:69
[] void []
RDKit::RxnOps::sanitizeRxnAsMols
in /src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp:415
['ChemicalReaction', 'unsigned int'] void []
test4MultipleProducts
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:351
[] void []
test15Issue1882749
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1484
[] void []
test20BondQueriesInProduct
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2155
[] void []
test21Issue2540021
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2245
[] void []
test22DotsToRemoveBonds
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2319
[] void []
test23Pickling
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2366
[] void []
test41Github233
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:3999
[] void []
test49ParensInProducts2
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:4759
[] void []
testDblBondCrash
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:7317
[] void []
RDKit::removeNonmatchingReagents
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:114
['ChemicalReaction', 'BBS', 'EnumerationParams'] BBS []
testChargedAromatics
in /src/rdkit/Code/GraphMol/MolStandardize/testCharge.cpp:221
[] void []
RDKit::MolStandardize::Operations::prepareForStandardization
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:268
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Normalizer::normalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:96
['RWMol'] void []
testEnumerateTautomerSmiles
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:614
[] void []
testMetalDisconnector
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:113
[] void []
testMurckoDecomp
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1062
[] void []
RDKit::RCore::extractCoreFromMolMatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp:67
['ROMol', 'MatchVectType', 'RGroupDecompositionParameters'] RWMOL_SPTR []
testForceTransAmides
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2270
[] void []
inorganicSanitize
in /src/rdkit/Code/GraphMol/SmilesParse/nontetrahedral_tests.cpp:27
['RDKit::RWMol'] void []
RDKit::sanitizeMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:403
['ROMol', 'boost::uint64_t', 'bool'] MolOps::SanitizeFlags []
RDKit::RascalMCES::RascalResult::getMcesMol
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:678
[] std::shared_ptr []
testUFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:575
[] void []
testUFFBuilderSpecialCases
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:623
[] void []
RDKit::SanitizeMMFFMol
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:133
['ROMol'] unsigned int []
RDKit::ScaffoldNetwork::createScaffoldNetwork
in /src/rdkit/Code/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h:140
['T', 'ScaffoldNetworkParams'] ScaffoldNetwork []
testGitHubIssue92
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1655
[] void []
RDKit::SynthonSpaceSearch::SynthonSet::enumerateToStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:192
['std::ostream'] void []
RDKit::SynthonSpaceSearch::SynthonSet::buildAddAndSubtractFPs
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:444
['FingerprintGenerator ', 'unsigned int'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::buildAndVerifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:84
['SynthonSpaceHitSet*', 'std::vector '] std::unique_ptr []
RDKit::SynthonSpaceSearch::buildSampleMolecules
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:221
['std::vector >>', 'size_t', 'SynthonSet'] std::vector > []
testSDMemoryCorruption
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:496
[] void []
MolAtropTest::RunTests
in /src/rdkit/Code/GraphMol/FileParsers/testAtropisomers.cpp:336
[] void []
RDKit::v1::TPLDataStreamToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:224
['std::istream*', 'unsigned int'] RWMol []
RDKit::v1::TPLFileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:248
['std::string'] RWMol []
RDKit::parsePdbBlock
in /src/rdkit/Code/GraphMol/FileParsers/PDBParser.cpp:549
['char*', 'bool', 'bool', 'unsigned int', 'bool'] std::unique_ptr []
RDKit::DeprotectWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:18
['ROMol', 'python::object'] boost::shared_ptr []
RDKit::DeprotectInPlaceWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:29
['ROMol', 'python::object'] bool []
RDKit::setAromaticityMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:451
['ROMol', 'MolOps::AromaticityModel'] void []
JSMolBase::convert_to_aromatic_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:364
[] void []
JSMolBase::get_aromatic_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:369
[] std::string []
RDKit::markConjAtomBonds
in /src/rdkit/Code/GraphMol/ConjugHybrid.cpp:46
['Atom*'] void []
RDKit::calculateImplicitValence
in /src/rdkit/Code/GraphMol/Atom.cpp:457
['Atom', 'bool', 'bool'] int []
&operator<<(std::ostream⌖,constRDKit::Atom&at)
in /src/rdkit/Code/GraphMol/Atom.cpp:1004
['std::ostream', 'RDKit::Atom'] std::ostream []
RDKit::Atom::getMass
in /src/rdkit/Code/GraphMol/Atom.cpp:640
[] double []
RDKit::Atom::hasValenceViolation
in /src/rdkit/Code/GraphMol/Atom.cpp:653
[] bool []
RDKit::cleanUpOrganometallicsMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:446
['ROMol'] void []
RDKit::assignRadicalsMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:461
['ROMol'] void []
RDKit::kekulizeFused
in /src/rdkit/Code/GraphMol/Kekulize.cpp:460
['RWMol', 'VECT_INT_VECT', 'unsigned int'] void []
testPeriodicTable
in /src/rdkit/Code/GraphMol/test1.cpp:957
[] void []
RDKit::MolOps::molRemoveH
in /src/rdkit/Code/GraphMol/AddHs.cpp:696
['RWMol', 'unsigned int', 'bool'] void []
disconnectOrganometallicsInPlaceHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/rdMolStandardize.cpp:367
['RDKit::ROMol*', 'python::object'] void []
testOrganometallics
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:1464
[] void []
disconnectOrganometallicsHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/rdMolStandardize.cpp:356
['RDKit::ROMol', 'python::object'] RDKit::ROMol []
RDKit::MolStandardize::IsotopeValidation::validate
in /src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp:166
['ROMol', 'bool'] std::vector []
RDKit::RGroupDecompositionParameters::addDummyAtomsToUnlabelledCoreAtoms
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp:311
['RWMol'] void []
testIssue276
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:674
[] void []
testIssue285
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:736
[] void []
testIssue284
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:689
[] void []
testIssue215
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:392
[] void []
test15Dists
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:470
[] void []
testOrdering
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:562
[] void []
testIssue227
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:581
[] void []
testIssue236
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:606
[] void []
testIssue244
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:631
[] void []
testIssue251
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:661
[] void []
testIssue355
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:769
[] void []
testIssue3238580
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1090
[] void []
testGithub696
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1498
[] void []
testGithub697
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1520
[] void []
testProvideBoundsMatrix
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2175
[] void []
testHydrogenBondBasics
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2346
[] void []
RDKit::getMolBoundsMatrix
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:223
['ROMol'] PyObject []
RDKit::MolDraw2D_detail::getAtomListText
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:1399
['Atom'] std::string []
testWeightedCentroid
in /src/rdkit/Code/GraphMol/MolTransforms/test1.cpp:389
[] void []
RDKit::ComputeGasteigerCharges
in /src/rdkit/Code/GraphMol/PartialCharges/Wrap/rdPartialCharges.cpp:20
['ROMol', 'int', 'bool'] void []
testRDFcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:30
[] void []
testMORSEcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:96
[] void []
testAUTOCORR3Dcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:163
[] void []
testWHIMcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:230
[] void []
testGETAWAYcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:372
[] void []
BCUT
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:439
['RDKit::ROMol'] python::list []
BCUT2D_list
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:443
['RDKit::ROMol', 'python::list'] std::pair []
getstate
in /src/rdkit/Code/Geometry/Wrap/Point.cpp:32
['RDGeom::PointND'] python::tuple []
taniNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:20
['FPBReader*', 'std::string', 'double'] python::tuple []
tverskyNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:31
['FPBReader*', 'std::string', 'double', 'double', 'double'] python::tuple []
containingNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:42
['FPBReader*', 'std::string'] python::tuple []
multiTaniNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:53
['MultiFPBReader*', 'std::string', 'double', 'unsigned int'] python::tuple []
multiTverskyNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:66
['MultiFPBReader*', 'std::string', 'double', 'double', 'double', 'unsigned int'] python::tuple []
multiContainingNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:80
['MultiFPBReader*', 'std::string', 'unsigned int'] python::tuple []
RDKit::getSearchOrderHelper
in /src/rdkit/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp:423
['SubstructLibraryWrap'] python::tuple []
getFingerprintsHelper
in /src/rdkit/Code/GraphMol/MolProcessing/Wrap/rdMolProcessing.cpp:21
['std::string', 'python::object', 'GeneralMolSupplier::SupplierOptions'] python::tuple []
RDKit::ReactionsFromCDXMLFile
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:343
['char*', 'bool', 'bool'] python::object []
RDKit::ReactionsFromCDXMLBlock
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:363
['python::object', 'bool', 'bool'] python::object []
RDKit::GetReactingAtoms
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:381
['ChemicalReaction', 'bool'] python::object []
RDKit::AddRecursiveQueriesToReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:391
['ChemicalReaction', 'python::dict', 'std::string'] python::object []
RDKit::PreprocessReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:429
['ChemicalReaction', 'python::dict', 'std::string'] python::object []
RDKit::getFeatureFamilies
in /src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/MolChemicalFeatureFactory.cpp:64
['MolChemicalFeatureFactory'] python::tuple []
enumerateHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:266
['MolStandardize::TautomerEnumerator', 'ROMol'] PyTautomerEnumeratorResult []
smilesTautomerMapKeysHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:122
['MolStandardize::SmilesTautomerMap'] python::tuple []
smilesTautomerMapValuesHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:131
['MolStandardize::SmilesTautomerMap'] python::tuple []
smilesTautomerMapItemsHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:140
['MolStandardize::SmilesTautomerMap'] python::tuple []
RDKit::FingerprintWrapper::getFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:229
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:239
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getSparseFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:250
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getSparseCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:261
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getAtomCountsHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:401
['AdditionalOutput'] python::object []
RDKit::FingerprintWrapper::getAtomToBitsHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:411
['AdditionalOutput'] python::object []
RDKit::FingerprintWrapper::getBitPathsHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:425
['AdditionalOutput'] python::object []
RDKit::FingerprintWrapper::getBitInfoMapHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:443
['AdditionalOutput'] python::object []
RDKit::MHFPWrapper::EncodeSmilesBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:75
['MHFPEncoder*', 'python::list'] python::object []
RDKit::MHFPWrapper::EncodeMolsBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:92
['MHFPEncoder*', 'python::list'] python::object []
RDKit::MHFPWrapper::EncodeSECFPSmilesBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:126
['MHFPEncoder*', 'python::list'] python::object []
RDKit::MHFPWrapper::EncodeSECFPMolsBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:143
['MHFPEncoder*', 'python::list'] python::object []
RDKit::RGroupDecompositionHelper::GetMatchingCoreIdx
in /src/rdkit/Code/GraphMol/RGroupDecomposition/Wrap/rdRGroupComposition.cpp:83
['ROMol', 'python::object'] int []
getFailureCounts
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:47
[] python::tuple []
RDKit::getExpTorsHelperWithParams
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:297
['RDKit::ROMol', 'DGeomHelpers::EmbedParameters'] python::tuple []
RDKit::getMolSizeHelper
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:202
['MolDraw2D', 'ROMol', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int', 'std::string'] python::tuple []
RDKit::getBgColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:448
['RDKit::MolDrawOptions'] python::object []
RDKit::getQyColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:451
['RDKit::MolDrawOptions'] python::object []
RDKit::getHighlightColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:454
['RDKit::MolDrawOptions'] python::object []
RDKit::getSymbolColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:466
['RDKit::MolDrawOptions'] python::object []
RDKit::getLegendColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:472
['RDKit::MolDrawOptions'] python::object []
RDKit::getAnnotationColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:478
['RDKit::MolDrawOptions'] python::object []
RDKit::getAtomNoteColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:487
['RDKit::MolDrawOptions'] python::object []
RDKit::getBondNoteColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:493
['RDKit::MolDrawOptions'] python::object []
RDKit::getVariableAttachmentColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:496
['RDKit::MolDrawOptions'] python::object []
getAtomIndicesHelper
in /src/rdkit/Code/GraphMol/Wrap/rdchem.cpp:51
['KekulizeException'] python::tuple []
getCStatesHelper
in /src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp:79
['SubstanceGroup'] python::tuple []
getBracketsHelper
in /src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp:87
['SubstanceGroup'] python::tuple []
getAttachPointsHelper
in /src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp:95
['SubstanceGroup'] python::tuple []
RDKit::AtomGetNeighbors
in /src/rdkit/Code/GraphMol/Wrap/Atom.cpp:63
['Atom*'] python::tuple []
RDKit::AtomGetBonds
in /src/rdkit/Code/GraphMol/Wrap/Atom.cpp:71
['Atom*'] python::tuple []
RDKit::MolsFromPNGFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:661
['std::string', 'std::string', 'python::object'] python::object []
RDKit::MolsFromPNGString
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:687
['python::object', 'std::string', 'python::object'] python::tuple []
RDKit::MolsFromCDXMLFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:703
['std::string', 'bool', 'bool'] python::object []
RDKit::MolsFromCDXML
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:724
['python::object', 'bool', 'bool'] python::tuple []
RDKit::findAllSubgraphsOfLengthsMtoNHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:812
['ROMol', 'unsigned int', 'unsigned int'] python::object []
RDKit::detectChemistryProblemsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:897
['ROMol', 'unsigned int'] python::tuple []
RDKit::hasQueryHsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:1019
['ROMol'] python::tuple []
RDKit::findMesoHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:1088
['ROMol', 'bool', 'bool'] python::object []
atomRings
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:22
['RingInfo*'] python::object []
RDKit::RingBondCountVect::setMCSBondBitsPass2
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:540
[] void []
RDKit::RingBondCountVect::isRingFusionHonored
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:572
[] bool []
atomMembers
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:36
['RingInfo*', 'unsigned int'] python::object []
RDKit::RingBondCountVect::setMCSBondBitsPass1
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:517
['unsigned int', 'unsigned int', 'std::uint32_t[]', 'FMCS::Graph'] void []
atomRingSizes
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:42
['RingInfo*', 'unsigned int'] python::object []
bondRingSizes
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:45
['RingInfo*', 'unsigned int'] python::object []
atomRingFamilies
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:50
['RingInfo*'] python::object []
bondRingFamilies
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:57
['RingInfo*'] python::object []
RDKit::getAtomsHelper
in /src/rdkit/Code/GraphMol/Wrap/StereoGroup.cpp:47
['StereoGroup'] python::object []
RDKit::getBondsHelper
in /src/rdkit/Code/GraphMol/Wrap/StereoGroup.cpp:54
['StereoGroup'] python::object []
JSONToMols
in /src/rdkit/Code/GraphMol/MolInterchange/Wrap/rdMolInterchange.cpp:19
['std::string', 'python::object'] python::tuple []
RDKit::GetAllConformerBestRMS
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:199
['ROMol', 'int', 'python::object', 'int', 'bool'] python::tuple []
RDKit::MolAlign::getMMFFO3AForConfs
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:347
['ROMol', 'ROMol', 'int', 'python::object', 'python::object'] python::tuple []
RDKit::MolAlign::getCrippenO3AForConfs
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:500
['ROMol', 'ROMol', 'int', 'python::list', 'python::list'] python::tuple []
calcCoulombMat
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:125
['RDKit::ROMol', 'int'] python::tuple []
GetMorganFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:484
['RDKit::ROMol', 'unsigned int', 'python::object', 'python::object', 'bool', 'bool', 'bool', 'bool', 'python::object', 'bool'] RDKit::SparseIntVect []
GetHashedMorganFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:493
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'bool', 'bool', 'bool', 'python::object', 'bool'] RDKit::SparseIntVect []
GetMorganFingerprintBV
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:503
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'bool', 'bool', 'bool', 'python::object', 'bool'] ExplicitBitVect []
RDGeom::getGridIndicesWrap
in /src/rdkit/Code/Geometry/Wrap/UniformGrid3D.cpp:66
['UniformGrid3D', 'unsigned int'] python::tuple []
RDGeom::findGridTerminalPointsWrap
in /src/rdkit/Code/Geometry/Wrap/UniformGrid3D.cpp:75
['UniformGrid3D', 'double', 'double'] python::tuple []
MolData3Ddescriptors::GetCharges
in /src/rdkit/Code/GraphMol/Descriptors/MolData3Ddescriptors.cpp:102
['RDKit::ROMol'] std::vector []
RDKit::AtomGetSmarts
in /src/rdkit/Code/GraphMol/Wrap/Atom.cpp:93
['Atom*', 'bool', 'bool', 'bool'] std::string []
GetTable
in /src/rdkit/Code/GraphMol/Wrap/Table.cpp:22
[] PeriodicTable []
RDKit::UFFHasAllMoleculeParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:107
['ROMol'] bool []
RDMolecule::Generate3DCoords
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:101
[] NS_IMETHODIMP []
testUFFAllConstraints
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1293
[] void []
testUFFCopy
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1463
[] void []
testUFFButaneScan
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1551
[] void []
testTemp
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:430
[] void []
testMultipleConfs
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:511
[] void []
testMultipleConfsExpTors
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:536
[] void []
testMultiThreadMultiConf
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1367
[] void []
RDKit::UFFGetMoleculeForceField
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:97
['ROMol'] ForceFields::PyForceField []
RDKit::UFFConfsHelper
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:36
['ROMol', 'int', 'int', 'double', 'bool'] python::object []
testUFFMultiThread2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1173
[] void []
testMissingParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:919
[] void []
testSFIssue3009337
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:957
[] void []
testGitHubIssue62
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:999
[] void []
runblock_uff
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1081
['std::vector ', 'std::vector ', 'unsigned int', 'unsigned int'] void []
testUFFMultiThread
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1112
[] void []
testUFFMultiThread3
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1211
[] void []
testSquarePlanar
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1286
[] void []
testOctahedral
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1332
[] void []
testIssue241
in /src/rdkit/Code/GraphMol/MolAlign/testMolAlign.cpp:247
[] void []
testUFFTyper2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:138
[] void []
testGitHubIssue613
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1259
[] void []
ForceFields::getUFFBondStretchParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:182
['RDKit::ROMol', 'unsigned int', 'unsigned int'] PyObject []
testUFFParamGetters
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1038
[] void []
ForceFields::getUFFAngleBendParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:196
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int'] PyObject []
ForceFields::getUFFTorsionParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:211
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'unsigned int'] PyObject []
ForceFields::getUFFVdWParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:237
['RDKit::ROMol', 'unsigned int', 'unsigned int'] PyObject []
testUFFTyper1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:32
[] void []
testGitHubIssue694
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1839
[] void []
testGitHubIssue463
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1675
[] void []
RDKit::Descriptors::calcChi2v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:228
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi3v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:231
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi4v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:234
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi0v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:209
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi1v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:214
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi2n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:257
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi3n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:260
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi4n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:263
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi0n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:238
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi1n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:243
['ROMol', 'bool'] double []
RDKit::Descriptors::calcPhi
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:349
['ROMol'] double []
RDKit::Descriptors::calcLabuteASA
in /src/rdkit/Code/GraphMol/Descriptors/MolSurf.cpp:89
['ROMol', 'bool', 'bool'] double []
CalcSlogPVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:776
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcSMRVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:797
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcPEOEVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:818
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcCustomPropVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:839
['RDKit::ROMol', 'std::string', 'python::object', 'bool'] python::list []
computeASAContribs
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:48
['RDKit::ROMol'] python::tuple []
test1Encode
in /src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp:25
[] void []
test2Compare
in /src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp:39
[] void []
RDKit::tverskyMolShapes
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:124
['ROMol', 'ROMol', 'double', 'double'] double []
testGithub4364
in /src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp:86
[] void []
RDKit::tanimotoMolShapes
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:136
['ROMol', 'ROMol'] double []
RDKit::protrudeMolShapes
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:146
['ROMol', 'ROMol'] double []
RDKit::EncodeMolShape
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:106
['ROMol', 'RDGeom::UniformGrid3D'] void []
RDKit::getAtomicCharge
in /src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp:235
['int', 'unsigned int'] int []
RDKit::ParseXYZFileAtomLine
in /src/rdkit/Code/GraphMol/FileParsers/XYZFileParser.cpp:42
['std::string', 'RDGeom::Point3D', 'unsigned int'] Atom []
RDKit::guessFormalCharges
in /src/rdkit/Code/GraphMol/FileParsers/Mol2FileParser.cpp:139
['RWMol*'] void []
RDKit::ParseMol2AtomBlock
in /src/rdkit/Code/GraphMol/FileParsers/Mol2FileParser.cpp:723
['std::istream*', 'RWMol*', 'unsigned int', 'INT_VECT'] void []
RDKit::ParseMolBlockAtoms
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:1818
['std::istream*', 'unsigned int', 'unsigned int', 'RWMol*', 'Conformer*', 'bool'] void []
RDKit::ParseV3000AtomBlock
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:2519
['std::istream*', 'unsigned int', 'unsigned int', 'RWMol*', 'Conformer*', 'bool', 'bool'] void []
testHasValenceViolation
in /src/rdkit/Code/GraphMol/test1.cpp:1605
[] void []
RDMolecule::GetSmartsMatchCount
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:47
['char*', 'PRUint32*'] NS_IMETHODIMP []
molHasSubstruct
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:166
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
molSubstructCount
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:200
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
RDKit::MorganFingerprints::ss_matcher::ss_matcher
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.cpp:196
['std::string'] void []
RDKitSV::RDKitSVMainWindow::slot_match_smarts
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:517
[] void []
RDKit::ss_matcher::ss_matcher
in /src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp:136
['std::string'] void []
operator""_smarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:246
['char*', 'size_t'] std::unique_ptr []
check_smarts_ok
in /src/rdkit/Code/GraphMol/RascalMCES/LONG_TEST_mces_catch.cpp:31
['RDKit::ROMol', 'RDKit::ROMol', 'RascalResult'] void []
RDKit::MarvinCMLWriter::GetMarvinAtomInfo
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinWriter.cpp:78
['Atom*', 'MarvinAtom*'] void []
MrvTests::RunTests
in /src/rdkit/Code/GraphMol/MarvinParse/testMrvToMol.cpp:870
[] void []
RDKit::MarvinMultipleSgroup::processSpecialSgroups
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3347
[] void []
RDKit::MarvinSuperatomSgroup::processSpecialSgroups
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3340
[] void []
RDKit::MarvinSuperatomSgroupExpanded::convertToOneSuperAtom
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3351
[] MarvinMolBase []
RDKit::MarvinMultipleSgroup::contractOneMultipleSgroup
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3627
[] void []
RDKit::eraseUniquePtr
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.h:227
['std::vector >', 'T*'] void []
RDKit::addPatternsHelper
in /src/rdkit/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp:448
['SubstructLibraryWrap', 'int'] void []
RDKit::SubstructLibrary::addMol
in /src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp:158
['ROMol'] unsigned int []
RDKit::molbundleGetMatches
in /src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp:440
['MolBundle', 'MolHolderBase', 'FPHolderBase*', 'unsigned int', 'unsigned int', 'SubstructMatchParameters', 'int', 'int', 'std::vector ', 'std::vector *'] int []
RDKit::RunFilterCatalogWrapper
in /src/rdkit/Code/GraphMol/FilterCatalog/Wrap/FilterCatalog.cpp:308
['FilterCatalog', 'std::vector ', 'int'] std::vector >> []
test_basic_functions
in /src/eigen/test/bfloat16_float.cpp:253
[] void []
Eigen::internal::main_igamma_term
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h:809
['Scalar', 'Scalar'] EIGEN_DEVICE_FUNC []
Eigen::internal::incbsa
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h:1770
['float', 'float', 'float'] float []
Eigen::internal::RandomToTypeNormal
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorRandom.h:207
['uint64_t*', 'uint64_t'] EIGEN_DEVICE_FUNC []
Eigen::internal::complex_log
in /src/eigen/Eigen/src/Core/MathFunctionsImpl.h:250
['ComplexT'] EIGEN_DEVICE_FUNC []
RDKit::SmartsMatcher::getMatches
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.cpp:86
['ROMol', 'std::vector '] bool []
RDKit::SmartsMatcher::hasMatch
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.cpp:115
['ROMol'] bool []
RDKit::FilterCatalog::getEntryWithIdx
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterCatalog.cpp:156
['unsigned int'] FilterCatalog::entryType_t []
RDKit::ChemicalReaction::initReactantMatchers
in /src/rdkit/Code/GraphMol/ChemReactions/Reaction.cpp:72
['bool'] void []
RDKit::run_Reactants
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionRunner.cpp:1604
['ChemicalReaction', 'MOL_SPTR_VECT', 'unsigned int'] std::vector []
RDKit::run_Reactant
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionRunner.cpp:1910
['ChemicalReaction', 'ROMOL_SPTR', 'unsigned int'] std::vector []
RDKit::RxnOps::adjustTemplates
in /src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp:369
['MOL_SPTR_VECT', 'MolOps::AdjustQueryParameters'] void []
test24AtomFlags
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2487
[] void []
test65SanitizeUnmappedHs
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6114
[] void []
test66SanitizeMappedHs
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6218
[] void []
test67SanitizeMappedHsInReactantAndProd
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6326
[] void []
test68MappedHToHeavy
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6454
[] void []
testGithub1868
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6929
[] void []
RDKit::removeMappingNumbersFromReactions
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionUtils.cpp:354
['ChemicalReaction'] void []
RDKit::EnumerateLibraryBase::getState
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:70
[] std::string []
RDKit::EnumerateLibraryBase::resetState
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:81
[] void []
RDKit::EnumerateLibraryBase::nextSmiles
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:86
[] std::vector > []
testInsaneEnumerations
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/testEnumerate.cpp:278
[] void []
RDKit::MolChemicalFeatureDef
in /src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h:25
[] class RDKIT_MOLCHEMICALFEATURES_EXPORT []
RDKit::MolStandardize::MetalDisconnector::getMetalNof
in /src/rdkit/Code/GraphMol/MolStandardize/Metal.cpp:65
[] ROMol []
RDKit::MolStandardize::MetalDisconnector::getMetalNon
in /src/rdkit/Code/GraphMol/MolStandardize/Metal.cpp:67
[] ROMol []
RDKit::getCallback
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h:353
[] TautomerEnumeratorCallback []
RDKit::MolStandardize::TransformCatalogParams::getTransformation
in /src/rdkit/Code/GraphMol/MolStandardize/TransformCatalog/TransformCatalogParams.cpp:61
['unsigned int'] ChemicalReaction []
RDKit::MolStandardize::FragmentCatalogParams::getFuncGroup
in /src/rdkit/Code/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogParams.cpp:59
['unsigned int'] ROMol []
RDKit::CIPLabeler::Rules::getSorter
in /src/rdkit/Code/GraphMol/CIPLabeler/rules/Rules.h:48
[] Sort []
RDKit::CIPLabeler::SequenceRule::getSorter
in /src/rdkit/Code/GraphMol/CIPLabeler/rules/SequenceRule.cpp:44
[] Sort []
testReplaceCoreMatchVectMultipleMappingToCore
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:953
[] void []
RDKit::replaceSubstructures
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:322
['ROMol', 'ROMol', 'ROMol'] PyObject []
RDKit::CDXMLToChemicalReactions
in /src/rdkit/Code/GraphMol/ChemReactions/CDXMLParser.cpp:124
['std::string', 'bool', 'bool'] std::vector > []
RDKit::MorganFingerprints::ss_matcher::getMatcher
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.cpp:193
[] RDKit::ROMol []
RDKit::AdditionalOutput
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.h:26
[] struct RDKIT_FINGERPRINTS_EXPORT []
RDKit::detail::getAtomNumbers
in /src/rdkit/Code/GraphMol/Fingerprints/PatternFingerprints.cpp:83
['Atom*', 'std::vector '] void []
testSymmetryMatching
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:113
[] void []
testGaSymmetryMatching
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:144
['RGroupScore'] void []
testGaBatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:176
[] void []
testRGroupOnlyMatching
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:226
[] void []
testGithub1550
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:428
[] void []
testRowColumnAlignmentProblem
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:1011
[] void []
RDKit::RGroupGa::runBatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupGa.cpp:311
[] vector []
RDKit::RCore::matchTerminalUserRGroups
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp:433
['RWMol', 'MatchVectType', 'SubstructMatchParameters'] std::vector []
RDKit::DGeomHelpers::detail::embedHelper_
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp:1356
['int', 'int', 'EmbedArgs*', 'EmbedParameters*', 'TimePoint*'] void []
setCoordMap
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:35
['python::dict'] void []
RDKit::MolDraw2DCairo::initDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:32
[] void []
RDKit::MolDraw2D_detail::DrawMol::shrinkToFit
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:1369
['bool'] void []
RDKit::MolDraw2D_detail::DrawMol::setOffsets
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:2897
['double', 'double'] void []
RDKit::MolDraw2D_detail::findRadicalExtremes
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:3918
['std::vector >', 'double', 'double', 'double', 'double'] void []
RDKit::FragCatParams::getFuncGroup
in /src/rdkit/Code/GraphMol/FragCatalog/FragCatParams.cpp:65
['unsigned int'] ROMol []
testCase_1
in /src/rdkit/Code/GraphMol/MMPA/MMPA_UnitTest.cpp:662
[] void []
testGithub6900
in /src/rdkit/Code/GraphMol/MMPA/MMPA_UnitTest.cpp:695
[] void []
get_mmpa_frags_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:404
['JSMolBase', 'unsigned int', 'unsigned int', 'unsigned int'] emscripten::val []
helpers::prepConf
in /src/rdkit/External/pubchem_shape/Wrap/cshapealign.cpp:87
['RDKit::ROMol', 'int', 'python::object'] ShapeInput []
testMMFFMultiThread
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp:48
[] void []
RDKit::ss_matcher::getMatcher
in /src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp:141
[] RDKit::ROMol []
testGetO3AForProbeConfs
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:611
[] void []
testO3AMultiThreadBug
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:683
[] void []
testMMFFO3AMultiThread
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:486
[] void []
testCrippenO3AMultiThread
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:541
[] void []
RDKit::MolAlign::PyO3A::align
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:247
[] double []
RDKit::MolAlign::PyO3A::score
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:253
[] double []
RDKit::Descriptors::makePropertyQuery
in /src/rdkit/Code/GraphMol/Descriptors/Property.h:115
['std::string', 'double'] T []
RDKit::Descriptors::Properties::Properties
in /src/rdkit/Code/GraphMol/Descriptors/Property.cpp:154
['std::vector '] void []
RDKit::Descriptors::makePropertyRangeQuery
in /src/rdkit/Code/GraphMol/Descriptors/Property.cpp:188
['std::string', 'double', 'double'] PROP_RANGE_QUERY []
RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceFingerprintSearcher.cpp:115
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp:73
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher::searchFragSet
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceFingerprintSearcher.cpp:160
['std::vector >', 'SynthonSet'] std::vector > []
RDKit::SynthonSpaceSearch::reorderFragments
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:31
['std::vector >', 'std::vector >'] void []
RDKit::SynthonSpaceSearch::gatherPatternFPs
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:65
['std::vector >', 'std::vector >'] std::vector []
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::searchFragSet
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:311
['std::vector >', 'SynthonSet'] std::vector > []
RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::SynthonSpaceHitSet
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceHitSet.cpp:14
['SynthonSet', 'std::vector >', 'std::vector >'] void []
RDKit::v1::MultithreadedSmilesMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSmilesMolSupplier.h:64
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::MultithreadedSDMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.h:67
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::ForwardSDMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:128
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::SmilesMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:231
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::TDTMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:329
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::MaeMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:413
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v2::FileParsers::SCSRMol::getTemplate
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:48
['unsigned int'] ROMol []
RDKit::v2::FileParsers::SCSRMol::getMol
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:52
[] ROMol []
RDKit::v1::MultithreadedMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedMolSupplier.h:169
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::Deprotect::DeprotectData::DeprotectData
in /src/rdkit/Code/GraphMol/Deprotect/Deprotect.cpp:21
['std::string', 'std::string', 'std::string', 'std::string', 'std::string'] void []
RDGeom::PointND
in /src/rdkit/Code/Geometry/point.h:426
[] class RDKIT_RDGEOMETRYLIB_EXPORT []
RDKit::DGeomHelpers::EmbeddingOps::embedPoints
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp:854
['RDGeom::PointPtrVect*', 'detail::EmbedArgs', 'EmbedParameters', 'int', 'TimePoint*'] bool []
RDKit::embedBoundsMatrix
in /src/rdkit/Code/DistGeom/Wrap/DistGeom.cpp:70
['python::object'] PyObject []
get_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:235
['JSMolBase', 'std::string'] emscripten::val []
get_as_uint8array_no_details
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:240
['JSMolBase'] emscripten::val []
JSMolBase::get_inchi
in /src/rdkit/Code/MinimalLib/minilib.cpp:149
['std::string'] std::string []
JSMolBase::get_svg
in /src/rdkit/Code/MinimalLib/minilib.cpp:138
['int', 'int'] std::string []
JSMolBase::get_morgan_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:216
['std::string'] std::string []
JSMolBase::get_morgan_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:222
['std::string'] std::string []
get_pattern_fp_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:286
['JSMolBase', 'emscripten::val'] std::string []
get_pattern_fp_as_uint8array_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:292
['JSMolBase', 'emscripten::val'] emscripten::val []
get_pattern_fp_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:299
['JSMolBase'] emscripten::val []
JSMolBase::get_topological_torsion_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:242
['std::string'] std::string []
JSMolBase::get_topological_torsion_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:250
['std::string'] std::string []
JSMolBase::get_rdkit_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:258
['std::string'] std::string []
JSMolBase::get_rdkit_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:264
['std::string'] std::string []
JSMolBase::get_atom_pair_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:271
['std::string'] std::string []
JSMolBase::get_atom_pair_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:277
['std::string'] std::string []
generate_aligned_coords_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:254
['JSMolBase', 'JSMolBase', 'emscripten::val'] std::string []
JSMolBase::get_prop_list
in /src/rdkit/Code/MinimalLib/minilib.cpp:424
['bool', 'bool'] std::vector []
JSMolBase::set_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:429
['std::string', 'std::string', 'bool'] bool []
JSMolBase::normalize_depiction
in /src/rdkit/Code/MinimalLib/minilib.cpp:534
['int', 'double'] double []
JSMolBase::straighten_depiction
in /src/rdkit/Code/MinimalLib/minilib.cpp:541
['bool'] void []
JSMolBase::get_num_atoms
in /src/rdkit/Code/MinimalLib/minilib.cpp:565
['bool'] unsigned int []
&get()const
in /src/rdkit/Code/MinimalLib/minilib.h:211
[] RDKit::RWMol []
&get()
in /src/rdkit/Code/MinimalLib/minilib.h:215
[] RDKit::RWMol []
JSMolBase::get_smiles
in /src/rdkit/Code/MinimalLib/minilib.cpp:111
['std::string'] std::string []
JSMolBase::get_cxsmiles
in /src/rdkit/Code/MinimalLib/minilib.cpp:117
['std::string'] std::string []
JSMolBase::get_smarts
in /src/rdkit/Code/MinimalLib/minilib.cpp:127
['std::string'] std::string []
JSMolBase::get_cxsmarts
in /src/rdkit/Code/MinimalLib/minilib.cpp:133
['std::string'] std::string []
JSMolBase::get_svg_with_highlights
in /src/rdkit/Code/MinimalLib/minilib.cpp:141
['std::string'] std::string []
JSMolBase::get_json
in /src/rdkit/Code/MinimalLib/minilib.cpp:160
[] std::string []
JSMolBase::get_substruct_match
in /src/rdkit/Code/MinimalLib/minilib.cpp:172
['JSMolBase'] std::string []
JSMolBase::get_substruct_matches
in /src/rdkit/Code/MinimalLib/minilib.cpp:189
['JSMolBase'] std::string []
JSMolBase::get_descriptors
in /src/rdkit/Code/MinimalLib/minilib.cpp:212
[] std::string []
get_avalon_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:303
['std::string'] std::string []
JSMolBase::convert_to_kekule_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:380
[] void []
JSMolBase::has_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:420
['std::string'] bool []
JSMolBase::get_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:435
['std::string'] std::string []
JSMolBase::clear_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:444
['std::string'] bool []
JSMolBase::has_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:527
[] int []
JSMolBase::get_num_bonds
in /src/rdkit/Code/MinimalLib/minilib.cpp:569
[] unsigned int []
Eigen::internal::imklfft::forward
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:150
['complex_type*', 'scalar_type*', 'MKL_LONG'] void []
Eigen::internal::imklfft::inverse
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:157
['scalar_type*', 'complex_type*', 'MKL_LONG'] void []
Eigen::internal::imklfft::forward2
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:164
['complex_type*', 'complex_type*', 'int', 'int'] void []
Eigen::internal::imklfft::inverse2
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:172
['complex_type*', 'complex_type*', 'int', 'int'] void []
evalSubExprsIfNeededCommon
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorReduction.h:666
['EvaluatorPointerType'] EIGEN_STRONG_INLINE []

Sink functions/methods found for CWE20

Target sink Reached by fuzzer Function call path Possible branch blockers
get ['/src/rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] N/A
Blocker function Arguments type Return type Constants touched
testMultiThread2
in /src/rdkit/External/INCHI-API/test.cpp:112
[] void []
GapeGa::StringChromosomeBase ::equals
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:90
['StringChromosomeBase'] bool []
RDKit::RGroupDecompositionChromosome::copyGene
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupGa.cpp:81
['StringChromosomeBase '] void []
GapeGa::StringChromosomeBase ::twoPointCrossover
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:153
['StringChromosomeBase', 'StringChromosomeBase', 'StringChromosomeBase'] void []
GapeGa::StringChromosomeBase ::onePointCrossover
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:205
['StringChromosomeBase', 'StringChromosomeBase', 'StringChromosomeBase'] void []
GapeGa::StringChromosomeBase ::getString
in /src/rdkit/External/GA/ga/StringChromosomeBase.h:261
[] T []
GarethUtil::filterUniquePtrListToRawPtrList
in /src/rdkit/External/GA/util/Util.h:301
['std::vector >', 'function '] std::vector []
GarethUtil::filterUniquePtrListToConstRawPtrList
in /src/rdkit/External/GA/util/Util.h:322
['std::vector >', 'function '] std::vector []
RDKit::MultiFPBReader
in /src/rdkit/Code/DataStructs/MultiFPBReader.h:53
[] class RDKIT_DATASTRUCTS_EXPORT []
RDKit::DiscreteValueVect::getData
in /src/rdkit/Code/DataStructs/DiscreteValueVect.cpp:94
[] std::uint32_t []
RDKit::DiscreteValueVect::toString
in /src/rdkit/Code/DataStructs/DiscreteValueVect.cpp:150
[] std::string []
real_qz
in /src/eigen/test/real_qz.cpp:16
['MatrixType'] void []
schur
in /src/eigen/test/schur_complex.cpp:15
[] void []
tiny_blitz_interface::matrix_matrix_product
in /src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh:82
['gene_matrix', 'gene_matrix', 'gene_matrix', 'int'] void []
tiny_blitz_interface::matrix_vector_product
in /src/eigen/bench/btl/libs/blitz/tiny_blitz_interface.hh:86
['gene_matrix', 'gene_vector', 'gene_vector', 'int'] void []
lu_non_invertible
in /src/eigen/test/lu.cpp:21
[] void []
product_extra
in /src/eigen/test/product_extra.cpp:13
['MatrixType'] void []
quaternion
in /src/eigen/test/geo_quaternion.cpp:47
[] void []
check_stdlist_transform
in /src/eigen/test/stdlist.cpp:44
[] void []
check_stdlist_quaternion
in /src/eigen/test/stdlist.cpp:71
[] void []
integer_type_tests
in /src/eigen/test/integer_types.cpp:46
['MatrixType'] void []
eigensolver
in /src/eigen/test/eigensolver_complex.cpp:69
['MatrixType'] void []
bdcsvd_method
in /src/eigen/test/bdcsvd.cpp:26
[] void []
check_stddeque_transform
in /src/eigen/test/stddeque.cpp:44
[] void []
check_stddeque_quaternion
in /src/eigen/test/stddeque.cpp:71
[] void []
inverse_permutation_4x4
in /src/eigen/test/prec_inverse_4x4.cpp:15
[] void []
selfadjointeigensolver
in /src/eigen/test/eigensolver_selfadjoint.cpp:65
['MatrixType'] void []
test_simplicial_cholesky_T
in /src/eigen/test/simplicial_cholesky.cpp:13
[] void []
test_cholmod_T
in /src/eigen/test/cholmod_support.cpp:67
[] void []
test_umfpack_support_T
in /src/eigen/test/umfpack_support.cpp:16
[] void []
test_sparselu_T
in /src/eigen/test/sparselu.cpp:22
[] void []
array_real
in /src/eigen/test/array_cwise.cpp:768
['ArrayType'] void []
array_complex
in /src/eigen/test/array_cwise.cpp:922
['ArrayType'] void []
Eigen::LevenbergMarquardt ::lmstr1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/LevenbergMarquardt.h:328
['FVectorType', 'Scalar'] LevenbergMarquardtSpace::Status []
Eigen::LevenbergMarquardt ::lmder1
in /src/eigen/unsupported/Eigen/src/LevenbergMarquardt/LevenbergMarquardt.h:324
['FVectorType', 'Scalar'] LevenbergMarquardtSpace::Status []
Eigen::MatrixPower ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h:444
['ResultType', 'RealScalar'] void []
Eigen::SparseQR ::analyzePattern
in /src/eigen/Eigen/src/SparseQR/SparseQR.h:314
['MatrixType'] void []
Eigen::SparseQR ::factorize
in /src/eigen/Eigen/src/SparseQR/SparseQR.h:356
['MatrixType'] void []
Eigen::SparseLU ::factorize
in /src/eigen/Eigen/src/SparseLU/SparseLU.h:611
['MatrixType'] void []
Eigen::IncompleteCholesky::_solve_impl
in /src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteCholesky.h:150
['Rhs', 'Dest'] void []
Eigen::IncompleteLUT ::analyzePattern
in /src/eigen/Eigen/src/IterativeLinearSolvers/IncompleteLUT.h:240
['MatrixType_'] void []
Eigen::PartialPivLU ::reconstructedMatrix
in /src/eigen/Eigen/src/LU/PartialPivLU.h:525
[] MatrixType []
Eigen::FullPivLU ::reconstructedMatrix
in /src/eigen/Eigen/src/LU/FullPivLU.h:569
[] MatrixType []
alignedboxNonIntegralRotatable
in /src/eigen/test/geo_alignedbox.cpp:296
['BoxType'] void []
Eigen::Transform ::computeRotationScaling
in /src/eigen/Eigen/src/Geometry/Transform.h:1052
['RotationMatrixType*', 'ScalingMatrixType*'] EIGEN_DEVICE_FUNC []
Eigen::Transform ::computeScalingRotation
in /src/eigen/Eigen/src/Geometry/Transform.h:1083
['ScalingMatrixType*', 'RotationMatrixType*'] EIGEN_DEVICE_FUNC []
miscMatrices
in /src/eigen/test/miscmatrices.cpp:13
['MatrixType'] void []
diagonalmatrices
in /src/eigen/test/diagonalmatrices.cpp:18
['MatrixType'] void []
check_stdvector_quaternion
in /src/eigen/test/stdvector.cpp:78
[] void []
jacobisvd_method
in /src/eigen/test/jacobisvd.cpp:23
[] void []
run_test
in /src/eigen/test/umeyama.cpp:83
['int', 'int'] void []
svd_preallocate
in /src/eigen/test/svd_common.h:353
[] void []
sparse_basic
in /src/eigen/test/sparse_basic.cpp:25
['SparseMatrixType'] void []
Eigen::createRandomPIMatrixOfRank
in /src/eigen/test/random_matrix_helper.h:60
['Index', 'Index', 'Index', 'MatrixType'] void []
Eigen::generateRandomMatrixSvs
in /src/eigen/test/random_matrix_helper.h:169
['RealScalarVectorType', 'Index', 'Index', 'MatrixType'] void []
test_2856
in /src/eigen/test/bicgstab.cpp:30
[] void []
run_fixed_size_test
in /src/eigen/test/umeyama.cpp:112
['int'] void []
cholesky_cplx
in /src/eigen/test/cholesky.cpp:271
['MatrixType'] void []
Action_cholesky::calculate
in /src/eigen/bench/btl/actions/action_cholesky.hh:83
[] void []
non_projective_only
in /src/eigen/test/geo_transformations.cpp:28
[] void []
transformations
in /src/eigen/test/geo_transformations.cpp:87
[] void []
transformations_no_scale
in /src/eigen/test/geo_transformations.cpp:613
[] void []
rotate4DZWAxis
in /src/eigen/test/geo_alignedbox.cpp:197
['Scalar'] Rotation []
test_non_spd
in /src/eigen/test/incomplete_cholesky.cpp:57
[] void []
GpuHelper::pushProjectionMode2D
in /src/eigen/demos/opengl/gpuhelper.cpp:28
['ProjectionMode2D'] void []
GpuHelper::drawVector
in /src/eigen/demos/opengl/gpuhelper.cpp:48
['Vector3f', 'Vector3f', 'Color', 'float'] void []
GpuHelper::drawVectorBox
in /src/eigen/demos/opengl/gpuhelper.cpp:67
['Vector3f', 'Vector3f', 'Color', 'float'] void []
randomTest
in /src/eigen/unsupported/test/matrix_exponential.cpp:87
['MatrixType', 'double'] void []
Eigen::internal::idrs
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRS.h:58
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index', 'bool', 'typename Dest::RealScalar', 'bool'] bool []
Eigen::internal::idrstabl
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/IDRSTABL.h:46
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index', 'Index'] bool []
Eigen::internal::companion::denseMatrix
in /src/eigen/unsupported/Eigen/src/Polynomials/Companion.h:80
[] DenseCompanionMatrixType []
Eigen::matrix_sqrt_quasi_triangular
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixSquareRoot.h:172
['MatrixType', 'ResultType'] void []
Eigen::internal::matrix_exp_pade3
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:76
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade5
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:92
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade7
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:109
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade9
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:127
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade13
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:148
['MatA', 'MatU', 'MatV'] void []
Eigen::internal::matrix_exp_pade17
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixExponential.h:186
['MatA', 'MatU', 'MatV'] void []
Eigen::MatrixPowerAtomic ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixPower.h:139
['ResultType'] void []
Eigen::internal::matrix_function_compute_mu
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h:53
['MatrixType'] typename NumTraits ::Real []
Eigen::internal::MatrixFunctionAtomic ::compute
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixFunction.h:63
['MatrixType'] MatrixType []
Eigen::internal::matrix_log_compute_big
in /src/eigen/unsupported/Eigen/src/MatrixFunctions/MatrixLogarithm.h:226
['MatrixType', 'MatrixType'] void []
Eigen::CompleteOrthogonalDecomposition::matrixZ
in /src/eigen/Eigen/src/QR/CompleteOrthogonalDecomposition.h:151
[] MatrixType []
&ComplexSchur ::compute(constEigenBase &matrix,boolcomputeU)
in /src/eigen/Eigen/src/Eigenvalues/ComplexSchur.h:314
['EigenBase ', 'bool'] ComplexSchur []
Eigen::RealQZ ::hessenbergTriangular
in /src/eigen/Eigen/src/Eigenvalues/RealQZ.h:217
[] void []
testVectorType
in /src/eigen/test/nullary.cpp:62
['VectorType'] void []
test_autodiff_hessian
in /src/eigen/unsupported/test/autodiff.cpp:224
[] void []
Eigen::internal::gmres
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/GMRES.h:59
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'Index', 'typename Dest::RealScalar'] bool []
operator()(constInputType&x,ValueType*v,JacobianType*_jac,constParamsType&...Params)const
in /src/eigen/unsupported/Eigen/src/AutoDiff/AutoDiffJacobian.h:47
['InputType', 'ValueType*', 'JacobianType*'] void []
eulerangles
in /src/eigen/test/geo_eulerangles.cpp:97
[] void []
eulerangles_manual
in /src/eigen/unsupported/test/EulerAngles.cpp:185
[] void []
eulerangles_rand
in /src/eigen/unsupported/test/EulerAngles.cpp:217
[] void []
Camera::right
in /src/eigen/demos/opengl/camera.cpp:79
[] Vector3f []
RenderingWidget::paintGL
in /src/eigen/demos/opengl/quaternion_demo.cpp:407
[] void []
RenderingWidget::mouseMoveEvent
in /src/eigen/demos/opengl/quaternion_demo.cpp:359
['QMouseEvent*'] void []
test_autodiff_scalar
in /src/eigen/unsupported/test/autodiff.cpp:190
[] void []
test_autodiff_vector
in /src/eigen/unsupported/test/autodiff.cpp:201
[] void []
check_atan2
in /src/eigen/unsupported/test/autodiff_scalar.cpp:19
[] void []
check_hyperbolic_functions
in /src/eigen/unsupported/test/autodiff_scalar.cpp:40
[] void []
Eigen::AngleAxis::Identity
in /src/eigen/Eigen/src/Geometry/AngleAxis.h:151
[] EIGEN_DEVICE_FUNC []
Camera::localTranslate
in /src/eigen/demos/opengl/camera.cpp:150
['Vector3f'] void []
Camera::localRotate
in /src/eigen/demos/opengl/camera.cpp:135
['Quaternionf'] void []
Camera::zoom
in /src/eigen/demos/opengl/camera.cpp:142
['float'] void []
MatrixBase ::UnitW
in /src/eigen/Eigen/src/Core/CwiseNullaryOp.h:937
[] typename MatrixBase ::BasisReturnType []
Eigen::PartialPivLU::rcond
in /src/eigen/Eigen/src/LU/PartialPivLU.h:190
[] RealScalar []
Eigen::FullPivLU::rcond
in /src/eigen/Eigen/src/LU/FullPivLU.h:256
[] RealScalar []
Eigen::LLT::rcond
in /src/eigen/Eigen/src/Cholesky/LLT.h:152
[] RealScalar []
Eigen::LDLT::rcond
in /src/eigen/Eigen/src/Cholesky/LDLT.h:206
[] RealScalar []
Eigen::SkewSymmetricBase::exponential
in /src/eigen/Eigen/src/Core/SkewSymmetricMatrix3.h:75
[] void []
Eigen::umeyama
in /src/eigen/Eigen/src/Geometry/Umeyama.h:90
['MatrixBase ', 'MatrixBase '] typename internal::umeyama_transform_matrix_type ::type []
Eigen::Transform::Identity
in /src/eigen/Eigen/src/Geometry/Transform.h:519
[] EIGEN_DEVICE_FUNC []
BDCSVD ::copyUV
in /src/eigen/Eigen/src/SVD/BDCSVD.h:422
['HouseholderU', 'HouseholderV', 'NaiveU', 'NaiveV'] void []
RDNumeric::SymmMatrix::getRow
in /src/rdkit/Code/Numerics/SymmMatrix.h:107
['unsigned int', 'Vector '] void []
RDNumeric::SymmMatrix::getCol
in /src/rdkit/Code/Numerics/SymmMatrix.h:122
['unsigned int', 'Vector '] void []
RDNumeric::SymmMatrix::getData
in /src/rdkit/Code/Numerics/SymmMatrix.h:141
[] TYPE []
&operator*=(TYPEscale)
in /src/rdkit/Code/Numerics/Matrix.h:197
['TYPE'] Matrix []
&operator/=(TYPEscale)
in /src/rdkit/Code/Numerics/Matrix.h:207
['TYPE'] Matrix []
&operator+=(constSymmMatrix &other)
in /src/rdkit/Code/Numerics/SymmMatrix.h:159
['SymmMatrix '] SymmMatrix []
&operator-=(constSymmMatrix &other)
in /src/rdkit/Code/Numerics/SymmMatrix.h:170
['SymmMatrix '] SymmMatrix []
&operator*=(constSymmMatrix &B)
in /src/rdkit/Code/Numerics/SymmMatrix.h:182
['SymmMatrix '] SymmMatrix []
&transpose(SymmMatrix &transpose)const
in /src/rdkit/Code/Numerics/SymmMatrix.h:219
['SymmMatrix '] SymmMatrix []
RDNumeric::Vector::getData
in /src/rdkit/Code/Numerics/Vector.h:108
[] TYPE []
&assign(constVector &other)
in /src/rdkit/Code/Numerics/Vector.h:117
['Vector '] Vector []
&operator+=(constVector &other)
in /src/rdkit/Code/Numerics/Vector.h:126
['Vector '] Vector []
&operator-=(constVector &other)
in /src/rdkit/Code/Numerics/Vector.h:138
['Vector '] Vector []
test_cwise_real
in /src/eigen/test/matrix_cwise.cpp:53
['MatrixType'] void []
test_cwise_complex
in /src/eigen/test/matrix_cwise.cpp:216
['MatrixType'] void []
eigen2support
in /src/eigen/test/eigen2support.cpp:15
['MatrixType'] void []
test_pastix_T
in /src/eigen/test/pastix_support.cpp:17
[] void []
test_pardiso_T
in /src/eigen/test/pardiso_support.cpp:9
[] void []
test_conjugate_gradient_T
in /src/eigen/test/conjugate_gradient.cpp:14
[] void []
test_incomplete_cholesky_T
in /src/eigen/test/incomplete_cholesky.cpp:15
[] void []
test_minres_T
in /src/eigen/unsupported/test/minres.cpp:16
[] void []
test_lscg_T
in /src/eigen/test/lscg.cpp:14
[] void []
test_klu_support_T
in /src/eigen/test/klu_support.cpp:16
[] void []
test_pastix_T_LU
in /src/eigen/test/pastix_support.cpp:42
[] void []
test_bicgstab_T
in /src/eigen/test/bicgstab.cpp:14
[] void []
test_metis_T
in /src/eigen/test/metis_support.cpp:16
[] void []
test_idrs_T
in /src/eigen/unsupported/test/idrs.cpp:15
[] void []
test_bicgstabl_T
in /src/eigen/unsupported/test/bicgstabl.cpp:15
[] void []
test_gmres_T
in /src/eigen/unsupported/test/gmres.cpp:15
[] void []
test_idrstabl_T
in /src/eigen/unsupported/test/idrstabl.cpp:14
[] void []
test_dgmres_T
in /src/eigen/unsupported/test/dgmres.cpp:15
[] void []
run_nesting_ops_2
in /src/eigen/test/nesting_ops.cpp:47
['MatrixType'] void []
sparse_vector
in /src/eigen/test/sparse_vector.cpp:13
['int', 'int'] void []
run_nesting_ops_1
in /src/eigen/test/nesting_ops.cpp:31
['MatrixType'] void []
triangular_rect
in /src/eigen/test/triangular.cpp:187
['MatrixType'] void []
bdcsvd_thin_options
in /src/eigen/test/bdcsvd.cpp:65
[] void []
jacobisvd_thin_options
in /src/eigen/test/jacobisvd.cpp:37
[] void []
bdcsvd_full_options
in /src/eigen/test/bdcsvd.cpp:70
[] void []
jacobisvd_full_options
in /src/eigen/test/jacobisvd.cpp:47
[] void []
orthomethods_3
in /src/eigen/test/geo_orthomethods.cpp:20
[] void []
testLmder
in /src/eigen/unsupported/test/NonLinearOptimization.cpp:175
[] void []
testLmdif
in /src/eigen/unsupported/test/NonLinearOptimization.cpp:528
[] void []
Eigen::HouseholderQR ::determinant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:321
[] typename MatrixType::Scalar []
Eigen::HouseholderQR ::absDeterminant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:330
[] typename MatrixType::RealScalar []
Eigen::HouseholderQR ::logAbsDeterminant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:338
[] typename MatrixType::RealScalar []
Eigen::HouseholderQR ::signDeterminant
in /src/eigen/Eigen/src/QR/HouseholderQR.h:345
[] typename MatrixType::Scalar []
Eigen::ColPivHouseholderQR ::determinant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:440
[] typename MatrixType::Scalar []
Eigen::ColPivHouseholderQR ::absDeterminant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:449
[] typename MatrixType::RealScalar []
Eigen::ColPivHouseholderQR ::logAbsDeterminant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:457
[] typename MatrixType::RealScalar []
Eigen::ColPivHouseholderQR ::signDeterminant
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:464
[] typename MatrixType::Scalar []
Eigen::FullPivHouseholderQR ::determinant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:448
[] typename MatrixType::Scalar []
Eigen::FullPivHouseholderQR ::absDeterminant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:457
[] typename MatrixType::RealScalar []
Eigen::FullPivHouseholderQR ::logAbsDeterminant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:465
[] typename MatrixType::RealScalar []
Eigen::FullPivHouseholderQR ::signDeterminant
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:472
[] typename MatrixType::Scalar []
Eigen::HouseholderSequence::evalTo
in /src/eigen/Eigen/src/Householder/HouseholderSequence.h:261
['Dest', 'Workspace'] EIGEN_DEVICE_FUNC []
internal::extract_kernel
in /src/eigen/Eigen/src/Eigenvalues/SelfAdjointEigenSolver.h:607
['MatrixType', 'Ref ', 'Ref '] EIGEN_DEVICE_FUNC []
&GeneralizedEigenSolver ::compute(constMatrixType&A, constMatrixType&B, boolcomputeEigenvectors)
in /src/eigen/Eigen/src/Eigenvalues/GeneralizedEigenSolver.h:276
['MatrixType', 'MatrixType', 'bool'] GeneralizedEigenSolver []
Eigen::DiagonalBase::coeff
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:73
['Index', 'Index'] EIGEN_DEVICE_FUNC []
DiagonalProductReturnType operator*( constDiagonalBase &other)const
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:96
['DiagonalBase '] EIGEN_DEVICE_FUNC []
Eigen::DiagonalBase::inverse
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:105
[] void []
operator*(constScalar&scalar, constDiagonalBase&other)
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:121
['Scalar', 'DiagonalBase'] ScaleDiagonalReturnType []
DiagonalSumReturnType operator+( constDiagonalBase &other)const
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:132
['DiagonalBase '] EIGEN_DEVICE_FUNC []
DiagonalDifferenceReturnType operator-( constDiagonalBase &other)const
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:143
['DiagonalBase '] EIGEN_DEVICE_FUNC []
Eigen::DiagonalMatrix::m_diagonal
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:228
[] EIGEN_DEVICE_FUNC []
&operator=(constDiagonalBase &other)
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:241
['DiagonalBase '] EIGEN_DEVICE_FUNC []
&operator=(constDiagonalMatrix&other)
in /src/eigen/Eigen/src/Core/DiagonalMatrix.h:250
['DiagonalMatrix'] EIGEN_DEVICE_FUNC []
TriangularView::determinant
in /src/eigen/Eigen/src/Core/TriangularMatrix.h:274
[] EIGEN_DEVICE_FUNC []
Eigen::SimplicialLLT::determinant
in /src/eigen/Eigen/src/SparseCholesky/SimplicialCholesky.h:426
[] Scalar []
Eigen::SimplicialNonHermitianLLT::determinant
in /src/eigen/Eigen/src/SparseCholesky/SimplicialCholesky.h:595
[] Scalar []
Eigen::PartialPivLU ::determinant
in /src/eigen/Eigen/src/LU/PartialPivLU.h:515
[] typename PartialPivLU ::Scalar []
Eigen::FullPivLU ::determinant
in /src/eigen/Eigen/src/LU/FullPivLU.h:559
[] typename internal::traits ::Scalar []
Eigen::LDLT::vectorD
in /src/eigen/Eigen/src/Cholesky/LDLT.h:160
[] Diagonal []
Eigen::internal::UpperBidiagonalization::householderU
in /src/eigen/Eigen/src/SVD/UpperBidiagonalization.h:71
[] HouseholderUSequenceType []
diagonal_assert
in /src/eigen/test/diagonal.cpp:67
['MatrixType'] void []
generalized_eigensolver_real
in /src/eigen/test/eigensolver_generalized_real.cpp:17
['MatrixType'] void []
generalized_eigensolver_assert
in /src/eigen/test/eigensolver_generalized_real.cpp:89
[] void []
jacobi
in /src/eigen/test/jacobi.cpp:15
[] void []
test_conversion_to
in /src/eigen/test/float_conversion.cpp:34
[] void []
Action_hessenberg::calculate
in /src/eigen/bench/btl/actions/action_hessenberg.hh:83
[] void []
RDKit::Canon::getChiralBonds
in /src/rdkit/Code/GraphMol/new_canon.cpp:479
['ROMol', 'Atom*', 'std::vector '] void []
RDKit::MolStandardize::Reionizer::reionize
in /src/rdkit/Code/GraphMol/MolStandardize/Charge.cpp:98
['ROMol'] ROMol []
testFragmentOnSomeBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1815
[] void []
testGithubIssue429
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1877
[] void []
testGithubIssue430
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1912
[] void []
RDKit::fragmentOnSomeBondsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:46
['ROMol', 'python::object', 'unsigned int', 'bool', 'python::object', 'python::object', 'bool'] python::tuple []
testFragmentOnBRICSBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1662
[] void []
testGithub1734
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:2020
[] void []
testFragmentOnBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1554
[] void []
testGithubIssue511
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1947
[] void []
RDKit::fragmentOnBondsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:122
['ROMol', 'python::object', 'bool', 'python::object', 'python::object', 'python::list'] ROMol []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:53
[] SearchResults []
RDKit::SynthonSpaceSearch::SynthonSet::makeSynthonSearchMols
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:266
[] void []
RDKit::MolDraw2D_detail::DrawMolMCH::extractHighlights
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCH.cpp:35
['double'] void []
RDKit::MolDraw2D_detail::DrawMolMCHCircleAndLine::extractHighlights
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMolMCHCircleAndLine.cpp:35
['double'] void []
RDKit::MolDraw2D_detail::DrawMol::createDrawObjects
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:125
[] void []
RDKit::MolDraw2D_detail::DrawMol::setTransformation
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:2878
['DrawMol'] void []
RDDepict::EmbeddedFrag::matchToTemplate
in /src/rdkit/Code/GraphMol/Depictor/EmbeddedFrag.cpp:456
['RDKit::INT_VECT', 'unsigned int'] bool []
RDKit::FeatTrees::molToBaseTree
in /src/rdkit/Code/GraphMol/Basement/FeatTrees/FeatTree.cpp:25
['ROMol'] FeatTreeGraphSPtr []
bug1684
in /src/eigen/test/array_reverse.cpp:168
[] void []
vectorVisitor
in /src/eigen/test/visitor.cpp:132
['VectorType'] void []
permutationmatrices
in /src/eigen/test/permutationmatrices.cpp:16
['MatrixType'] void []
check_qtvector_matrix
in /src/eigen/test/qtvector.cpp:19
['MatrixType'] void []
run_matrix_tests
in /src/eigen/test/conservative_resize.cpp:18
[] void []
run_vector_tests
in /src/eigen/test/conservative_resize.cpp:58
[] void []
triangular_square
in /src/eigen/test/triangular.cpp:40
['MatrixType'] void []
bug_159
in /src/eigen/test/selfadjoint.cpp:47
[] void []
upperbidiag
in /src/eigen/test/upperbidiagonalization.cpp:14
['MatrixType'] void []
test_dense_types
in /src/eigen/test/serializer.cpp:170
['T1', 'T2', 'T3'] void []
stable_norm
in /src/eigen/test/stable_norm.cpp:18
['MatrixType'] void []
lu_invertible
in /src/eigen/test/lu.cpp:98
[] void []
lu_partial_piv
in /src/eigen/test/lu.cpp:142
[] void []
vectorwiseop_array
in /src/eigen/test/vectorwiseop.cpp:16
['ArrayType'] void []
vectorwiseop_matrix
in /src/eigen/test/vectorwiseop.cpp:97
['MatrixType'] void []
vectorwiseop_mixedscalar
in /src/eigen/test/vectorwiseop.cpp:217
[] void []
fixedsizeVariadicVectorConstruction
in /src/eigen/test/initializer_list_construction.cpp:103
[] void []
mixingtypes
in /src/eigen/test/mixingtypes.cpp:48
[] void []
bug_817
in /src/eigen/test/product_extra.cpp:211
[] void []
bug_1308
in /src/eigen/test/product_extra.cpp:309
[] void []
bug_1311
in /src/eigen/test/product_small.cpp:227
[] void []
product_small_regressions
in /src/eigen/test/product_small.cpp:245
[] void []
product_sweep
in /src/eigen/test/product_small.cpp:279
['int', 'int', 'int'] void []
mapQuaternion
in /src/eigen/test/geo_quaternion.cpp:190
[] void []
check_stdlist_matrix
in /src/eigen/test/stdlist.cpp:16
['MatrixType'] void []
test_stl_iterators
in /src/eigen/test/stl_iterators.cpp:106
[] void []
test_stl_container_detection
in /src/eigen/test/stl_iterators.cpp:555
[] void []
selfadjoint
in /src/eigen/test/selfadjoint.cpp:17
['MatrixType'] void []
signed_integer_type_tests
in /src/eigen/test/integer_types.cpp:18
['MatrixType'] void []
eigensolver_verify_assert
in /src/eigen/test/eigensolver_complex.cpp:140
['MatrixType'] void []
product_large_regressions
in /src/eigen/test/product_large.cpp:38
[] void []
qr
in /src/eigen/test/qr_fullpivoting.cpp:16
[] void []
qr_invertible
in /src/eigen/test/qr_fullpivoting.cpp:71
[] void []
compare_bdc_jacobi_instance
in /src/eigen/test/bdcsvd.cpp:50
['bool'] void []
check_stddeque_matrix
in /src/eigen/test/stddeque.cpp:16
['MatrixType'] void []
ref_matrix
in /src/eigen/test/ref.cpp:34
['MatrixType'] void []
ref_vector
in /src/eigen/test/ref.cpp:80
['VectorType'] void []
ref_vector_fixed_sizes
in /src/eigen/test/ref.cpp:150
[] void []
test_sparseqr_scalar
in /src/eigen/test/sparseqr.cpp:43
[] void []
cod
in /src/eigen/test/qr_colpivoting.cpp:17
[] void []
sparse_solvers
in /src/eigen/test/sparse_solvers.cpp:29
['int', 'int'] void []
inverse_general_4x4
in /src/eigen/test/prec_inverse_4x4.cpp:26
['int'] void []
symm
in /src/eigen/test/product_symm.cpp:13
[] void []
sparse_product
in /src/eigen/test/sparse_product.cpp:37
[] void []
product_selfadjoint
in /src/eigen/test/product_selfadjoint.cpp:13
['MatrixType'] void []
inplace
in /src/eigen/test/inplace_decomposition.cpp:18
[] void []
transform_associativity
in /src/eigen/test/geo_transformations.cpp:517
['RotationType'] void []
map_class_vector
in /src/eigen/test/mapped_matrix.cpp:15
['VectorType'] void []
map_class_matrix
in /src/eigen/test/mapped_matrix.cpp:50
['MatrixType'] void []
basicStuff
in /src/eigen/test/basicstuff.cpp:25
['MatrixType'] void []
basicStuffComplex
in /src/eigen/test/basicstuff.cpp:164
['MatrixType'] void []
parametrizedline
in /src/eigen/test/geo_parametrizedline.cpp:17
['LineType'] void []
matrixRedux
in /src/eigen/test/redux.cpp:18
['MatrixType'] void []
vectorRedux
in /src/eigen/test/redux.cpp:93
['VectorType'] void []
map_static_methods
in /src/eigen/test/mapped_matrix.cpp:136
['VectorType'] void []
unaryview_stride
in /src/eigen/test/unaryview.cpp:13
['VectorType'] void []
test_unaryview_solve
in /src/eigen/test/unaryview.cpp:51
[] void []
constructors
in /src/eigen/test/skew_symmetric_matrix3.cpp:13
[] void []
assignments
in /src/eigen/test/skew_symmetric_matrix3.cpp:38
[] void []
plusMinus
in /src/eigen/test/skew_symmetric_matrix3.cpp:56
[] void []
multiplyScale
in /src/eigen/test/skew_symmetric_matrix3.cpp:87
[] void []
skewSymmetricMultiplication
in /src/eigen/test/skew_symmetric_matrix3.cpp:115
['Matrix'] void []
traceAndDet
in /src/eigen/test/skew_symmetric_matrix3.cpp:125
[] void []
zero_sized_objects
in /src/eigen/test/product_extra.cpp:129
['MatrixType'] void []
bug_854
in /src/eigen/test/eigensolver_selfadjoint.cpp:194
[] void []
bug_1014
in /src/eigen/test/eigensolver_selfadjoint.cpp:201
[] void []
householder
in /src/eigen/test/householder.cpp:14
['MatrixType'] void []
jacobisvd_verify_assert
in /src/eigen/test/jacobisvd.cpp:59
[] void []
bdcsvd_verify_assert
in /src/eigen/test/bdcsvd.cpp:75
[] void []
test_reference
in /src/eigen/test/nomalloc.cpp:173
['MatrixType'] void []
run_tests
in /src/eigen/test/accelerate_support.cpp:143
[] void []
qr_fixedsize
in /src/eigen/test/qr_colpivoting.cpp:169
[] void []
cod_fixedsize
in /src/eigen/test/qr_colpivoting.cpp:80
[] void []
test_basics
in /src/eigen/test/commainitializer.cpp:69
[] void []
cholesky_verify_assert
in /src/eigen/test/cholesky.cpp:441
[] void []
Camera::activateGL
in /src/eigen/demos/opengl/camera.cpp:197
[] void []
polynomialsolver
in /src/eigen/unsupported/test/polynomialsolver.cpp:164
['int'] void []
alignedvector3
in /src/eigen/unsupported/test/alignedvector3.cpp:25
[] void []
Eigen::SparseInverse::SparseInverse
in /src/eigen/unsupported/Eigen/src/SparseExtra/SparseInverse.h:142
['SparseLU '] void []
Eigen::HybridNonLinearSolver ::hybrj1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/HybridNonLinearSolver.h:121
['FVectorType', 'Scalar'] HybridNonLinearSolverSpace::Status []
Eigen::HybridNonLinearSolver ::hybrd1
in /src/eigen/unsupported/Eigen/src/NonLinearOptimization/HybridNonLinearSolver.h:326
['FVectorType', 'Scalar'] HybridNonLinearSolverSpace::Status []
eigen3_interface::transposed_matrix_matrix_product
in /src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh:85
['gene_matrix', 'gene_matrix', 'gene_matrix'] void []
eigen3_interface::ata_product
in /src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh:90
['gene_matrix', 'gene_matrix'] void []
eigen3_interface::atv_product
in /src/eigen/bench/btl/libs/eigen3/eigen3_interface.hh:166
['gene_matrix', 'gene_vector', 'gene_vector'] void []
eigen2_interface::transposed_matrix_matrix_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:105
['gene_matrix', 'gene_matrix', 'gene_matrix', 'int'] void []
eigen2_interface::ata_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:110
['gene_matrix', 'gene_matrix', 'int'] void []
eigen2_interface::aat_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:112
['gene_matrix', 'gene_matrix', 'int'] void []
eigen2_interface::atv_product
in /src/eigen/bench/btl/libs/eigen2/eigen2_interface.hh:118
['gene_matrix', 'gene_vector', 'gene_vector', 'int'] void []
Eigen::ColPivHouseholderQR ::_solve_impl_transposed
in /src/eigen/Eigen/src/QR/ColPivHouseholderQR.h:610
['RhsType', 'DstType'] void []
Eigen::FullPivHouseholderQR ::_solve_impl_transposed
in /src/eigen/Eigen/src/QR/FullPivHouseholderQR.h:603
['RhsType', 'DstType'] void []
Eigen::internal::ordering_helper_at_plus_a
in /src/eigen/Eigen/src/OrderingMethods/Ordering.h:28
['MatrixType', 'MatrixType'] void []
Eigen::MetisOrdering::get_symmetrized_graph
in /src/eigen/Eigen/src/MetisSupport/MetisSupport.h:31
['MatrixType'] void []
&RealQZ ::compute(constMatrixType&A_in,constMatrixType&B_in,boolcomputeQZ)
in /src/eigen/Eigen/src/Eigenvalues/RealQZ.h:502
['MatrixType', 'MatrixType', 'bool'] RealQZ []
Eigen::LDLT ::_solve_impl
in /src/eigen/Eigen/src/Cholesky/LDLT.h:537
['RhsType', 'DstType'] void []
lines
in /src/eigen/test/geo_hyperplane.cpp:87
[] void []
planes
in /src/eigen/test/geo_hyperplane.cpp:126
[] void []
exponentialIdentity
in /src/eigen/test/skew_symmetric_matrix3.cpp:144
[] void []
exponentialOrthogonality
in /src/eigen/test/skew_symmetric_matrix3.cpp:160
[] void []
exponentialRotation
in /src/eigen/test/skew_symmetric_matrix3.cpp:169
[] void []
as_scalar_product
in /src/eigen/test/diagonalmatrices.cpp:140
['MatrixType'] void []
bug987
in /src/eigen/test/diagonalmatrices.cpp:166
[] void []
Eigen::internal::update
in /src/eigen/Eigen/src/Cholesky/LDLT.h:445
['MatrixType', 'TranspositionType', 'Workspace', 'WType'] EIGEN_STRONG_INLINE []
&LDLT ::rankUpdate( constMatrixBase &w,consttypenameLDLT ::RealScalarσ)
in /src/eigen/Eigen/src/Cholesky/LDLT.h:513
['MatrixBase ', 'typename LDLT ::RealScalar'] LDLT []
check_stdvector_matrix
in /src/eigen/test/stdvector.cpp:15
['MatrixType'] void []
linearStructure
in /src/eigen/test/linearstructure.cpp:18
['MatrixType'] void []
real_complex
in /src/eigen/test/linearstructure.cpp:77
[] void []
linearstructure_overflow
in /src/eigen/test/linearstructure.cpp:114
[] void []
test_spqr_scalar
in /src/eigen/test/spqr_support.cpp:29
[] void []
special_numbers
in /src/eigen/test/special_numbers.cpp:13
[] void []
test_parallelize_gemm
in /src/eigen/test/product_threaded.cpp:13
[] void []
array_for_matrix
in /src/eigen/test/array_for_matrix.cpp:13
['MatrixType'] void []
comparisons
in /src/eigen/test/array_cwise.cpp:654
['ArrayType'] void []
lpNorm
in /src/eigen/test/array_for_matrix.cpp:156
['VectorType'] void []
cwise_min_max
in /src/eigen/test/array_for_matrix.cpp:177
['MatrixType'] void []
nomalloc
in /src/eigen/test/nomalloc.cpp:24
['MatrixType'] void []
Eigen::setupRandomSvs
in /src/eigen/test/random_matrix_helper.h:200
['Index', 'RealScalar'] VectorType []
Eigen::setupRangeSvs
in /src/eigen/test/random_matrix_helper.h:225
['Index', 'RealScalar', 'RealScalar'] VectorType []
dontalign
in /src/eigen/test/dontalign.cpp:20
['MatrixType'] void []
syrk
in /src/eigen/test/product_syrk.cpp:13
['MatrixType'] void []
testMatrixType
in /src/eigen/unsupported/test/matrix_function.cpp:153
['MatrixType'] void []
nullary_internal_logic
in /src/eigen/test/nullary.cpp:257
[] void []
hyperplane
in /src/eigen/test/geo_hyperplane.cpp:17
['HyperplaneType'] void []
corners
in /src/eigen/test/corners.cpp:17
['MatrixType'] void []
corners_fixedsize
in /src/eigen/test/corners.cpp:46
[] void []
transformations_computed_scaling_continuity
in /src/eigen/test/geo_transformations.cpp:671
[] void []
data_and_stride
in /src/eigen/test/block.cpp:306
['MatrixType'] void []
unwind_test
in /src/eigen/test/block.cpp:355
[] void []
check_indexed_view
in /src/eigen/test/indexed_view.cpp:65
[] void []
check_tutorial_examples
in /src/eigen/test/indexed_view.cpp:530
[] void []
alignedboxCastTests
in /src/eigen/test/geo_alignedbox.cpp:416
['BoxType'] void []
jacobisvd_verify_inputs
in /src/eigen/test/jacobisvd.cpp:74
[] void []
svd_check_max_size_matrix
in /src/eigen/test/svd_common.h:501
['int', 'int'] void []
orthomethods_2
in /src/eigen/test/geo_orthomethods.cpp:77
[] void []
orthomethods
in /src/eigen/test/geo_orthomethods.cpp:106
[] void []
array_generic
in /src/eigen/test/array_cwise.cpp:476
['ArrayType'] void []
min_max
in /src/eigen/test/array_cwise.cpp:1042
['ArrayType'] void []
replicate
in /src/eigen/test/array_replicate.cpp:13
['MatrixType'] void []
test3dRotation
in /src/eigen/unsupported/test/matrix_power.cpp:54
['T'] void []
adolc_forward_jacobian
in /src/eigen/unsupported/test/forward_adolc.cpp:86
['Func'] void []
sparse_extra
in /src/eigen/unsupported/test/sparse_extra.cpp:53
['SparseMatrixType'] void []
check_marketio
in /src/eigen/unsupported/test/sparse_extra.cpp:126
[] void []
check_marketio_vector
in /src/eigen/unsupported/test/sparse_extra.cpp:139
[] void []
check_marketio_dense
in /src/eigen/unsupported/test/sparse_extra.cpp:150
[] void []
test_autodiff_jacobian
in /src/eigen/unsupported/test/autodiff.cpp:214
[] void []
realRoots_to_monicPolynomial_scalar
in /src/eigen/unsupported/test/polynomialutils.cpp:48
[] void []
CauchyBounds_scalar
in /src/eigen/unsupported/test/polynomialutils.cpp:83
[] void []
testIntersect1
in /src/eigen/unsupported/test/BVH.cpp:138
[] void []
testMinimize1
in /src/eigen/unsupported/test/BVH.cpp:155
[] void []
testIntersect2
in /src/eigen/unsupported/test/BVH.cpp:174
[] void []
testMinimize2
in /src/eigen/unsupported/test/BVH.cpp:196
[] void []
test_complex2d
in /src/eigen/unsupported/test/fft_test_shared.h:205
[] void []
test_nnls_random_problem
in /src/eigen/unsupported/test/NNLS.cpp:56
[] void []
test_nnls_handles_zero_rhs
in /src/eigen/unsupported/test/NNLS.cpp:104
[] void []
test_nnls_handles_Mx0_matrix
in /src/eigen/unsupported/test/NNLS.cpp:127
[] void []
test_nnls_handles_dependent_columns
in /src/eigen/unsupported/test/NNLS.cpp:170
[] void []
test_nnls_handles_wide_matrix
in /src/eigen/unsupported/test/NNLS.cpp:200
[] void []
test_nnls_with_half_precision
in /src/eigen/unsupported/test/NNLS.cpp:305
[] void []
test_nnls_special_case_solves_in_zero_iterations
in /src/eigen/unsupported/test/NNLS.cpp:322
[] void []
test_nnls_special_case_solves_in_n_iterations
in /src/eigen/unsupported/test/NNLS.cpp:349
[] void []
test_nnls_returns_NoConvergence_when_maxIterations_is_too_low
in /src/eigen/unsupported/test/NNLS.cpp:373
[] void []
test_nnls_default_maxIterations_is_twice_column_count
in /src/eigen/unsupported/test/NNLS.cpp:394
[] void []
test_nnls_does_not_allocate_during_solve
in /src/eigen/unsupported/test/NNLS.cpp:404
[] void []
test_nnls_repeated_calls_to_compute_and_solve
in /src/eigen/unsupported/test/NNLS.cpp:417
[] void []
array_special_functions
in /src/eigen/unsupported/test/special_functions.cpp:38
[] void []
check_global_interpolation2d
in /src/eigen/unsupported/test/splines.cpp:133
[] void []
check_global_interpolation_with_derivatives2d
in /src/eigen/unsupported/test/splines.cpp:166
[] void []
bench_svd
in /src/eigen/unsupported/bench/bench_svd.cpp:33
[] void []
Eigen::internal::bicgstabl
in /src/eigen/unsupported/Eigen/src/IterativeSolvers/BiCGSTABL.h:47
['MatrixType', 'Rhs', 'Dest', 'Preconditioner', 'Index', 'typename Dest::RealScalar', 'Index'] bool []
bench_reverse
in /src/eigen/bench/bench_reverse.cpp:18
['MatrixType'] void []
benchEigenSolver
in /src/eigen/bench/benchEigenSolver.cpp:34
['MatrixType'] void []
benchLLT
in /src/eigen/bench/benchCholesky.cpp:28
['MatrixType'] void []
RDNumeric::Vector::normL1
in /src/rdkit/Code/Numerics/Vector.h:182
[] TYPE []
RDKit::Descriptors::createVoxelGrid
in /src/rdkit/Code/GraphMol/Descriptors/DCLV.cpp:556
['int', 'std::vector '] void []
test_numtraits
in /src/eigen/test/bfloat16_float.cpp:162
[] void []
test_roundtrip
in /src/eigen/test/bfloat16_float.cpp:32
[] void []
test_nextafter
in /src/eigen/test/bfloat16_float.cpp:356
[] void []
packetmath_test_IEEE_corner_cases
in /src/eigen/test/packetmath.cpp:842
['RefFunctorT', 'FunctorT'] void []
is_sign_exp_unspecified
in /src/eigen/test/packetmath.cpp:1501
['Scalar'] bool []
packetmath_complex
in /src/eigen/test/packetmath.cpp:1584
[] void []
test_complex_sqrt
in /src/eigen/test/sycl_basic.cpp:84
['size_t', 'Input', 'Output'] void []
test_numeric_limits
in /src/eigen/test/sycl_basic.cpp:329
['Input', 'Output'] void []
float_pow_test
in /src/eigen/test/array_cwise.cpp:381
[] void []
mixed_pow_test
in /src/eigen/test/array_cwise.cpp:386
[] void []
signbit_tests
in /src/eigen/test/array_cwise.cpp:464
[] void []
test_minmax_nan_propagation
in /src/eigen/unsupported/test/cxx11_tensor_expr.cpp:453
[] void []
test_isinf
in /src/eigen/unsupported/test/cxx11_tensor_comparisons.cpp:135
[] void []
test_isfinite
in /src/eigen/unsupported/test/cxx11_tensor_comparisons.cpp:159
[] void []
Eigen::internal::pndtri
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsPacketMath.h:64
['Packet'] EIGEN_DECLARE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
Eigen::internal::bottom_value
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFunctors.h:173
[] T []
Eigen::infinity
in /src/eigen/Eigen/src/Core/NumTraits.h:212
[] EIGEN_DEVICE_FUNC []
operator()(constScalar&x,constScalar&y)const
in /src/eigen/Eigen/src/Core/functors/BinaryFunctors.h:319
['Scalar', 'Scalar'] Scalar []
custom_complex::sqrt
in /src/eigen/test/CustomComplex.h:104
['CustomComplex '] CustomComplex []
Eigen::internal::complex_rsqrt
in /src/eigen/Eigen/src/Core/MathFunctionsImpl.h:211
['ComplexT'] EIGEN_DEVICE_FUNC []
EIGEN_ALWAYS_INLINEstd::complex exp(conststd::complex &x)
in /src/eigen/Eigen/src/Core/MathFunctions.h:1482
['std::complex '] EIGEN_DEVICE_FUNC []
EIGEN_ALWAYS_INLINEstd::complex exp2(conststd::complex &x)
in /src/eigen/Eigen/src/Core/MathFunctions.h:1539
['std::complex '] EIGEN_DEVICE_FUNC []
Eigen::internal::pisinf
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1009
['Packet'] EIGEN_DEVICE_FUNC []
patanh_float
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:1392
['Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
patanh_double
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:1421
['Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
Eigen::internal::erfc_double_large
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h:366
['T', 'T'] EIGEN_DEVICE_FUNC []
Eigen::internal::pnmsub
in /src/eigen/Eigen/src/Core/arch/SSE/Complex.h:496
['Packet1cd', 'Packet1cd', 'Packet1cd'] EIGEN_STRONG_INLINE []
Eigen::internal::EIGEN_DECLARE_CONST_FAST_Packet4i
in /src/eigen/Eigen/src/Core/arch/ZVector/PacketMath.h:83
[] void []
Eigen::internal::reducePacket
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorFunctors.h:263
['Packet', 'Packet*'] EIGEN_DEVICE_FUNC []
typenameT::ScalarpblueNorm(constT&v)
in /src/eigen/bench/bench_norm.cpp:83
['T'] EIGEN_DONT_INLINE []
Eigen::packet_impl
in /src/eigen/Eigen/src/Core/ProductEvaluators.h:931
['Index', 'Index', 'Index'] EIGEN_STRONG_INLINE []
Eigen::packet_segment_impl
in /src/eigen/Eigen/src/Core/ProductEvaluators.h:950
['Index', 'Index', 'Index', 'Index', 'Index'] EIGEN_STRONG_INLINE []
Eigen::internal::plog2
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1125
['Packet'] EIGEN_DECLARE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
&operator*=(constPacket2cf&b)
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:69
['Packet2cf'] EIGEN_STRONG_INLINE []
&operator*=(constPacket1cd&b)
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:416
['Packet1cd'] EIGEN_STRONG_INLINE []
&operator/=(constPacket1cd&b)
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:371
['Packet1cd'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet4ul
in /src/eigen/Eigen/src/Core/arch/AVX/PacketMath.h:725
['Packet4ul', 'Packet4ul'] EIGEN_STRONG_INLINE []
Eigen::internal::pldexp_fast
in /src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h:1809
['Packet2d', 'Packet2d'] EIGEN_STRONG_INLINE []
Eigen::internal::psqrt_float_common
in /src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h:4705
['Packet'] EIGEN_STRONG_INLINE []
Eigen::internal::pdiv_float_common
in /src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h:4729
['Packet', 'Packet'] EIGEN_STRONG_INLINE []
Eigen::internal::pcarg
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1572
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::all_predux
in /src/eigen/Eigen/src/Core/Visitor.h:393
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::any_predux
in /src/eigen/Eigen/src/Core/Visitor.h:414
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::initpacket
in /src/eigen/Eigen/src/Core/Visitor.h:444
['Packet'] EIGEN_DEVICE_FUNC []
Eigen::internal::prsqrt_float_common
in /src/eigen/Eigen/src/Core/arch/NEON/PacketMath.h:4643
['Packet'] Packet []
Eigen::internal::pminmax_propagate_numbers
in /src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h:1120
['Packet', 'Packet', 'Op'] EIGEN_STRONG_INLINE []
Eigen::internal::pminmax_propagate_nan
in /src/eigen/Eigen/src/Core/arch/SSE/PacketMath.h:1129
['Packet', 'Packet', 'Op'] EIGEN_STRONG_INLINE []
Eigen::internal::ploadt_partial
in /src/eigen/Eigen/src/Core/GenericPacketMath.h:1398
['typename unpacket_traits ::type*', 'Index'] EIGEN_DEVICE_FUNC []
Eigen::TensorSycl::TensorContractionKernel::compute_tile_per_panel
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionSycl.h:825
['cl::sycl::nd_item<1>', 'ThreadProperties ', 'TiledMemory', 'PacketReturnType*', 'bool'] EIGEN_DEVICE_FUNC []
Eigen::TensorSycl::TensorContractionKernel::compute_panel
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorContractionSycl.h:1067
['cl::sycl::nd_item<1>', 'VectorMapper', 'TensorMapper', 'OutScalar*', 'OutPtr', 'EIGEN_SYCL_LOCAL_MEM_UNSET_OR_ON*', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex', 'StorageIndex'] EIGEN_DEVICE_FUNC []
Eigen::internal::run_segment
in /src/eigen/Eigen/src/Core/ProductEvaluators.h:797
['Index', 'Index', 'Lhs', 'Rhs', 'Index', 'Packet', 'Index', 'Index'] void []
operator-(void)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:432
[] EIGEN_STRONG_INLINE []
operator*(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:420
['Packet1cd'] EIGEN_STRONG_INLINE []
operator+(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:426
['Packet1cd'] EIGEN_STRONG_INLINE []
operator-(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:431
['Packet1cd'] EIGEN_STRONG_INLINE []
operator/(constPacket1cd&b)const
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:378
['Packet1cd'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet2cd
in /src/eigen/Eigen/src/Core/arch/AVX/Complex.h:444
['Packet2cd'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet4cd
in /src/eigen/Eigen/src/Core/arch/AVX512/Complex.h:455
['Packet4cd'] EIGEN_STRONG_INLINE []
packetmath
in /src/eigen/test/packetmath.cpp:524
[] void []
operator*(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:73
['Packet2cf'] EIGEN_STRONG_INLINE []
operator+(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:79
['Packet2cf'] EIGEN_STRONG_INLINE []
operator-(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:84
['Packet2cf'] EIGEN_STRONG_INLINE []
operator/(constPacket2cf&b)const
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:71
['Packet2cf'] EIGEN_STRONG_INLINE []
&operator/=(constPacket2cf&b)
in /src/eigen/Eigen/src/Core/arch/MSA/Complex.h:72
['Packet2cf'] EIGEN_STRONG_INLINE []
Eigen::internal::pload2
in /src/eigen/Eigen/src/Core/arch/AltiVec/Complex.h:194
['std::complex ', 'std::complex '] EIGEN_STRONG_INLINE []
Eigen::internal::Packet4cf
in /src/eigen/Eigen/src/Core/arch/AVX/Complex.h:454
['Packet4cf'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet1cf
in /src/eigen/Eigen/src/Core/arch/NEON/Complex.h:493
['Packet1cf'] EIGEN_STRONG_INLINE []
Eigen::internal::Packet8cf
in /src/eigen/Eigen/src/Core/arch/AVX512/Complex.h:465
['Packet8cf'] EIGEN_STRONG_INLINE []
psqrt_complex
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:1545
['Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
generic_pow
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:2179
['Packet', 'Packet'] EIGEN_DEFINE_FUNCTION_ALLOWING_MULTIPLE_DEFINITIONS []
unary_pow::handle_nonint_nonint_errors
in /src/eigen/Eigen/src/Core/arch/Default/GenericPacketMathFunctions.h:2357
['Packet', 'Packet', 'ScalarExponent'] EIGEN_DEVICE_FUNC []
RDNumeric::Vector::largestAbsValId
in /src/rdkit/Code/Numerics/Vector.h:207
[] unsigned int []
RDNumeric::Vector::largestValId
in /src/rdkit/Code/Numerics/Vector.h:221
[] unsigned int []
RDNumeric::Vector::smallestValId
in /src/rdkit/Code/Numerics/Vector.h:235
[] unsigned int []
RDNumeric::Vector::dotProduct
in /src/rdkit/Code/Numerics/Vector.h:249
['Vector '] TYPE []
RDNumeric::Matrix::getRow
in /src/rdkit/Code/Numerics/Matrix.h:117
['unsigned int', 'Vector '] void []
RDNumeric::Matrix::getCol
in /src/rdkit/Code/Numerics/Matrix.h:128
['unsigned int', 'Vector '] void []
RDNumeric::Matrix::getData
in /src/rdkit/Code/Numerics/Matrix.h:144
[] TYPE []
&assign(constMatrix &other)
in /src/rdkit/Code/Numerics/Matrix.h:150
['Matrix '] Matrix []
&operator+=(constMatrix &other)
in /src/rdkit/Code/Numerics/Matrix.h:165
['Matrix '] Matrix []
&operator-=(constMatrix &other)
in /src/rdkit/Code/Numerics/Matrix.h:182
['Matrix '] Matrix []
&transpose(Matrix &transpose)const
in /src/rdkit/Code/Numerics/Matrix.h:224
['Matrix '] Matrix []
ForceFields::PyForceField::addExtraPoint
in /src/rdkit/Code/ForceField/Wrap/PyForceField.h:36
['double', 'double', 'double'] int []
RDKit::MolToV2KMolBlockHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:768
['ROMol', 'python::object', 'int'] std::string []
RDKit::GetV3000MolFileAtomLine
in /src/rdkit/Code/GraphMol/FileParsers/MolFileWriter.cpp:742
['Atom*', 'Conformer*', 'boost::dynamic_bitset<>', 'unsigned int'] std::string []
RDKit::ResonanceMolSupplier::length
in /src/rdkit/Code/GraphMol/Resonance.cpp:1763
[] unsigned int []
RDKit::ResonanceMolSupplier::setProgressCallback
in /src/rdkit/Code/GraphMol/Resonance.cpp:1224
['ResonanceMolSupplierCallback*'] void []
RDKit::ResonanceMolSupplier::next
in /src/rdkit/Code/GraphMol/Resonance.cpp:1784
[] ROMol []
RDKit::ResonanceMolSupplier::moveTo
in /src/rdkit/Code/GraphMol/Resonance.cpp:1790
['unsigned int'] void []
RDKit::ResonanceMolSupplier
in /src/rdkit/Code/GraphMol/Resonance.h:86
[] class RDKIT_GRAPHMOL_EXPORT []
testGetMolFrags
in /src/rdkit/Code/GraphMol/molopstest.cpp:5496
[] void []
RDKit::RxnMolToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/MoleculeParser.cpp:71
['ROMol'] ChemicalReaction []
RDKit::addReactionToPNGStringHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:490
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionToPNGFileHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:504
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:266
['ChemicalReaction', 'std::vector >'] void []
RDKit::ChemicalReactionToCXRxnSmarts
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:157
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::ChemicalReactionToCXRxnSmiles
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:164
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::v1::RxnSmartsToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:114
['std::string'] ChemicalReaction []
operator""_rxnsmarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:391
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::PNGStringToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:339
['std::string'] ChemicalReaction []
RDKit::v1::PNGFileToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:344
['std::string'] ChemicalReaction []
RDKit::v1::PNGStreamToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:334
['std::istream'] ChemicalReaction []
operator""_rxnsmiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:402
['char*', 'size_t'] std::unique_ptr []
~Tempfile()
in /src/rdkit/External/YAeHMOP/EHTTools.cpp:53
[] void []
RDKit::MolStandardize::LargestFragmentChooser::choose
in /src/rdkit/Code/GraphMol/MolStandardize/Fragment.cpp:181
['ROMol'] ROMol []
RDKit::MolStandardize::FragmentValidation::validate
in /src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp:87
['ROMol', 'bool'] std::vector []
RDKit::MolStandardize::Normalizer::normalize
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:156
['ROMol'] ROMol []
RDKit::MolHash::SplitMolecule
in /src/rdkit/Code/GraphMol/MolHash/normalize.cpp:53
['RWMol*', 'std::vector '] void []
RDKit::deleteSubstructs
in /src/rdkit/Code/GraphMol/ChemTransforms/ChemTransforms.cpp:103
['ROMol', 'ROMol', 'bool', 'bool'] ROMol []
maccs_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:327
[] Datum []
testMACCS
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2301
[] void []
testGitHubIssue195
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2845
[] void []
test_fingerprints
in /src/rdkit/Code/MinimalLib/cffi_test.c:648
[] void []
test_partial_sanitization
in /src/rdkit/Code/MinimalLib/cffi_test.c:2151
[] void []
JSMolBase::get_maccs_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:284
[] std::string []
get_maccs_fp_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:335
['JSMolBase'] emscripten::val []
RDKit::MolFragmentToCXSmiles
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesWrite.cpp:1026
['ROMol', 'SmilesWriteParams', 'std::vector ', 'std::vector *', 'std::vector *', 'std::vector *'] std::string []
computeNMMolHash
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:2124
['CROMol', 'char*'] char []
MolHashHelper
in /src/rdkit/Code/GraphMol/MolHash/Wrap/rdMolHash.cpp:20
['ROMol', 'MolHash::HashFunction', 'bool', 'unsigned'] std::string []
RDMolecule::GetSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:38
['char**'] NS_IMETHODIMP []
RDKit::pickCanonical
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h:394
['Iterable'] ROMol []
RDKit::MolToText
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupUtils.cpp:140
['ROMol'] std::string []
RDKit::addFingerprintToRGroupData
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp:49
['RGroupData*'] void []
RDKit::MolToRandomSmilesHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:549
['ROMol', 'unsigned int', 'unsigned int', 'bool', 'bool', 'bool', 'bool'] python::list []
fragmentMolHelper
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:20
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper2
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:49
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper3
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:79
['RDKit::ROMol', 'python::object', 'unsigned int', 'unsigned int', 'bool'] python::tuple []
testCarboxylicAcids
in /src/rdkit/Code/GraphMol/StructChecker/testStructChecker.cpp:801
[] void []
RDKit::Add2DCoordsToMol
in /src/rdkit/Code/GraphMol/Depictor/Basement/Depictor.cpp:35
['ROMol', 'bool'] int []
testEEM2
in /src/rdkit/Code/GraphMol/Descriptors/testEEM.cpp:109
[] void []
testSeq
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:36
['char*'] void []
testHELM
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:45
['char*'] void []
RDKit::addMoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:240
['ROMol', 'int', 'std::vector >', 'unsigned'] void []
testOneAtropisomersCanon
in /src/rdkit/Code/GraphMol/SmilesParse/cxsmiles_test.cpp:854
['SmilesTest*'] void []
RDKit::canonicalizeStereoGroupsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:907
['ROMol', 'RDKit::StereoGroupAbsOptions', 'unsigned int'] ROMol []
RDKit::addMolToPNGStringHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:608
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::addMolToPNGFileHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:596
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::GetMolFrags
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:617
['ROMol', 'bool', 'bool'] python::tuple []
largestFragmentOnly
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:40
['RDKit::RascalMCES::RascalResult'] void []
RDKit::RascalMCES::RascalResult::trimSmallFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:148
['unsigned int'] void []
RDKit::RascalMCES::RascalResult::applyMaxFragSep
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:386
[] void []
RDKit::RascalMCES::RascalResult::getLargestFragSize
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:658
[] unsigned int []
RDKit::RascalMCES::RascalResult::getNumFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:616
[] int []
RDKit::rascalClusterWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:126
['python::object', 'python::object'] python::list []
RDKit::findMCESWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:82
['ROMol', 'ROMol', 'python::object'] python::list []
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::verifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp:180
['ROMol'] bool []
testUFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:208
[] void []
testUFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:360
[] void []
testSFIssue1653802
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:648
[] void []
mmffValidationSuite
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:211
['int', 'char*[]'] int []
testMMFFAllConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1403
[] void []
testMMFFTorsionConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1608
[] void []
testMMFFCopy
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1670
[] void []
testMMFFButaneScan
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1765
[] void []
testAddConformersFromTrajectory
in /src/rdkit/Code/GraphMol/Trajectory/trajectoryTest.cpp:309
[] void []
RDKit::MMFFOptimizeMolecule
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:114
['ROMol'] int []
RDKit::MMFFGetMoleculeForceField
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:153
['ROMol', 'ForceFields::PyMMFFMolProperties*'] ForceFields::PyForceField []
testIssue239
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:440
[] void []
testCalcEnergyPassedCoords
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:471
[] void []
testCalcGrad
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:512
[] void []
testSFIssue2378119
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:696
[] void []
testMMFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:311
[] void []
testMMFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:395
[] void []
testIssue242
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:569
[] void []
testGithub308
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:627
[] void []
runblock_mmff
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp:36
['std::vector '] void []
testMMFFMultiThread3
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:994
[] void []
testGithub6728
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:1072
[] void []
RDKit::MMFFConfsHelper
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:52
['ROMol', 'int', 'int', 'std::string', 'double', 'bool'] python::object []
testMMFFMultiThread2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:956
[] void []
testMMFFO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:196
[] void []
testCrippenO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:244
[] void []
testMMFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:146
[] void []
RDKit::StructureCheck::StripSmallFragments
in /src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp:39
['RWMol', 'bool'] bool []
testValidRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1781
[] void []
RDDepict::CoordinateTemplates::setRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:85
['std::string'] void []
RDDepict::CoordinateTemplates::addRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:96
['std::string'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:216
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::Synthon::setSearchMol
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:111
['std::unique_ptr '] void []
RDKit::MolEnumerator::LinkNodeOp::initFromMol
in /src/rdkit/Code/GraphMol/MolEnumerator/LinkNode.cpp:32
[] void []
testFragmentation
in /src/rdkit/Code/GraphMol/FileParsers/file_parsers_catch.cpp:7156
['FragTest'] void []
test_get_mol_frags
in /src/rdkit/Code/MinimalLib/cffi_test.c:1339
[] void []
JSMolBase::get_frags
in /src/rdkit/Code/MinimalLib/minilib.cpp:550
['std::string'] std::pair []
testMolFragsWithQuery
in /src/rdkit/Code/GraphMol/molopstest.cpp:5191
[] void []
RDKit::splitMolByPDBResidues
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:209
['ROMol', 'python::object', 'bool'] python::dict []
RDKit::splitMolByPDBChainId
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:233
['ROMol', 'python::object', 'bool'] python::dict []
RunTests
in /src/rdkit/Code/GraphMol/FileParsers/test1.cpp:5425
[] void []
testAtomListLineRoundTrip
in /src/rdkit/Code/GraphMol/test1.cpp:1207
[] void []
RDKit::RingInfo::numRelevantCycles
in /src/rdkit/Code/GraphMol/RingInfo.cpp:276
[] unsigned int []
testGithubIssue8
in /src/rdkit/External/INCHI-API/test.cpp:198
[] void []
testGithubIssue40
in /src/rdkit/External/INCHI-API/test.cpp:234
[] void []
testGithubIssue67
in /src/rdkit/External/INCHI-API/test.cpp:254
[] void []
testGithubIssue68
in /src/rdkit/External/INCHI-API/test.cpp:273
[] void []
testGithubIssue437
in /src/rdkit/External/INCHI-API/test.cpp:336
[] void []
testGithubIssue562
in /src/rdkit/External/INCHI-API/test.cpp:541
[] void []
testGithubIssue1572
in /src/rdkit/External/INCHI-API/test.cpp:585
[] void []
testGithub3645
in /src/rdkit/External/INCHI-API/test.cpp:827
[] void []
testGithub6172
in /src/rdkit/External/INCHI-API/test.cpp:887
[] void []
RDMolecule::GetMW
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:25
['double*'] NS_IMETHODIMP []
molcmp
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:552
['CROMol', 'CROMol'] int []
reactioncmp
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:2005
['CChemicalReaction', 'CChemicalReaction'] int []
RDKit::SynthonSpaceSearch::Synthon::readFromDBStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:151
['std::istream', 'std::uint32_t'] void []
RDKit::StructureCheck::AddMWMF
in /src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp:28
['RWMol', 'bool'] void []
RDKit::Descriptors::calcExactMW
in /src/rdkit/Code/GraphMol/Descriptors/MolDescriptors.cpp:39
['ROMol', 'bool'] double []
mol_formula
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:340
[] Datum []
RDKit::Descriptors::calcMolFormula
in /src/rdkit/Code/GraphMol/Descriptors/MolDescriptors.cpp:44
['ROMol', 'bool', 'bool'] std::string []
RDKit::Chirality::assignLegacyCIPLabels
in /src/rdkit/Code/GraphMol/Chirality.cpp:1961
['ROMol', 'bool'] void []
testAssignStereochemistryFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:2667
[] void []
RDKit::determineBonds
in /src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp:495
['RWMol', 'bool', 'int', 'double', 'bool', 'bool', 'bool', 'bool', 'size_t'] void []
test9
in /src/rdkit/Code/GraphMol/Substruct/test1.cpp:540
[] void []
testChiralityAndRemoveHs
in /src/rdkit/Code/GraphMol/molopstest.cpp:2764
[] void []
testSFIssue1894348
in /src/rdkit/Code/GraphMol/molopstest.cpp:2939
[] void []
testSFNetIssue2951221
in /src/rdkit/Code/GraphMol/molopstest.cpp:3701
[] void []
testGithubIssue717
in /src/rdkit/Code/GraphMol/molopstest.cpp:6457
[] void []
testGithubIssue754
in /src/rdkit/Code/GraphMol/molopstest.cpp:6762
[] void []
testGithubIssue1021
in /src/rdkit/Code/GraphMol/molopstest.cpp:7313
[] void []
testGithub1614
in /src/rdkit/Code/GraphMol/molopstest.cpp:7688
[] void []
testRemoveAndTrackIsotopes
in /src/rdkit/Code/GraphMol/molopstest.cpp:8021
[] void []
testMol1
in /src/rdkit/Code/GraphMol/testChirality.cpp:33
[] void []
testRoundTrip
in /src/rdkit/Code/GraphMol/testChirality.cpp:121
[] void []
testMol2
in /src/rdkit/Code/GraphMol/testChirality.cpp:268
[] void []
testSmiles1
in /src/rdkit/Code/GraphMol/testChirality.cpp:336
[] void []
testChiralityCleanup
in /src/rdkit/Code/GraphMol/testChirality.cpp:727
[] void []
testChiralityFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:1100
[] void []
testIssue2705543
in /src/rdkit/Code/GraphMol/testChirality.cpp:1715
[] void []
testIssue2762917
in /src/rdkit/Code/GraphMol/testChirality.cpp:1870
[] void []
testIssue3009911
in /src/rdkit/Code/GraphMol/testChirality.cpp:2007
[] void []
testFindChiralAtoms
in /src/rdkit/Code/GraphMol/testChirality.cpp:2168
[] void []
testGithub87
in /src/rdkit/Code/GraphMol/testChirality.cpp:2292
[] void []
testGithub90
in /src/rdkit/Code/GraphMol/testChirality.cpp:2332
[] void []
testGithub553
in /src/rdkit/Code/GraphMol/testChirality.cpp:2395
[] void []
testGithub803
in /src/rdkit/Code/GraphMol/testChirality.cpp:2452
[] void []
testDoubleBondStereoInRings
in /src/rdkit/Code/GraphMol/testChirality.cpp:2703
[] void []
testGithub4494
in /src/rdkit/Code/GraphMol/testChirality.cpp:3136
[] void []
testSMILES
in /src/rdkit/Code/GraphMol/memtest1.cpp:38
[] void []
testBondDirRemoval
in /src/rdkit/Code/GraphMol/testChirality.cpp:1653
[] void []
RDKit::molToSmarts
in /src/rdkit/Code/GraphMol/SmilesParse/SmartsWrite.cpp:827
['ROMol', 'SmilesWriteParams', 'std::vector ', 'boost::dynamic_bitset<>*'] std::string []
RDKit::v2::MarvinParser::MarvinCMLReader::parseReaction
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinParser.cpp:92
['boost::property_tree::ptree', 'boost::property_tree::ptree'] std::unique_ptr []
RDKit::EnumerateStereoisomers::StereoisomerEnumerator::next
in /src/rdkit/Code/GraphMol/EnumerateStereoisomers/EnumerateStereoisomers.cpp:69
[] std::unique_ptr []
test12DoubleBondStereochem
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1276
[] void []
test17Issue1920627
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1712
[] void []
test19Issue2050085
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2113
[] void []
test54RedundantProductMappingNumbersAndRSChirality
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5094
[] void []
test55RedundantProductMappingNumbersAndEZStereochemistry
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5376
[] void []
RDKit::MolStandardize::Operations::prepareForValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:149
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Operations::standardize
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:283
['RWMOL_SPTR', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
testMetalDisconnectorLigandExpo
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:625
[] void []
RDKit::MolStandardize::TautomerEnumerator::enumerate
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:247
['ROMol'] TautomerEnumeratorResult []
RDKit::MolStandardize::TautomerEnumerator::canonicalize
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:567
['ROMol', 'boost::function '] ROMol []
RDKit::MolStandardize::TautomerEnumerator::canonicalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:580
['RWMol', 'boost::function '] void []
atompair_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:302
[] Datum []
blobToAtomPairFingerprint
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:251
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
testAtomPairOld
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:163
[] void []
testRootedAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1622
[] void []
testIgnoreAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1654
[] void []
testChiralPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2434
[] void []
testPairsAndTorsionsOptions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2039
[] void []
testGitHubIssue25
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2642
[] void []
testGitHubIssue334
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3051
[] void []
testAtomPairFPDifference
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:2427
[] void []
testAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1386
[] void []
testAtomPairs2
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1439
[] void []
testGitHubIssue1993
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3541
[] void []
GetAtomPairFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:213
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool', 'bool', 'int'] RDKit::SparseIntVect []
atompairbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:291
[] Datum []
GetHashedAtomPairFingerprintAsBitVect
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:312
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'unsigned int', 'bool', 'bool', 'int'] ExplicitBitVect []
testHashedAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1463
[] void []
test3DAtomPairs
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2781
[] void []
GetHashedAtomPairFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:231
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool', 'bool', 'int'] RDKit::SparseIntVect []
testTopologicalTorsionFPOld
in /src/rdkit/Code/GraphMol/Fingerprints/testFingerprintGenerators.cpp:1574
[] void []
testTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1510
[] void []
testBulkTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1604
[] void []
testRootedTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1729
[] void []
testIgnoreTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1761
[] void []
testChiralTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2537
[] void []
testGitHubIssue811
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:3216
[] void []
GetTopologicalTorsionFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:250
['RDKit::ROMol', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool'] RDKit::SparseIntVect []
torsion_fp
in /src/rdkit/Code/PgSQL/rdkit/sfp_op.c:319
[] Datum []
testHashedTorsions
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:1555
[] void []
GetHashedTopologicalTorsionFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:275
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'bool'] RDKit::SparseIntVect []
torsionbv_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:309
[] Datum []
GetHashedTopologicalTorsionFingerprintAsBitVect
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:293
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'python::object', 'unsigned int', 'bool'] ExplicitBitVect []
RDKit::FingerprintGenerator ::getSparseCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:554
['std::vector ', 'int'] std::vector >> []
RDKit::FingerprintGenerator ::getSparseFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:532
['std::vector ', 'int'] std::vector > []
RDKit::FingerprintGenerator ::getCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:543
['std::vector ', 'int'] std::vector >> []
RDKit::FingerprintGenerator ::getFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.cpp:521
['std::vector ', 'int'] std::vector > []
testStereochem
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:336
[] void []
testIssue153
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:984
[] void []
testIssue157
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1057
[] void []
testBug1844617
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1911
[] void []
testBug1844959
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:2016
[] void []
testGithub608
in /src/rdkit/Code/GraphMol/test1.cpp:1318
[] void []
testGithub6370
in /src/rdkit/Code/GraphMol/test1.cpp:1699
[] void []
RDMIF::HBond::HBond
in /src/rdkit/Code/GraphMol/MolInteractionFields/MIFDescriptors.cpp:614
['RDKit::ROMol', 'int', 'std::string', 'bool', 'double'] void []
testIssue256
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1563
[] void []
fmcs_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:503
[] Datum []
RDKitImpl::MolFromSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDKitImpl.cpp:25
['char*', 'IRDMolecule**'] NS_IMETHODIMP []
smilesToBlob
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:146
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
test10
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1188
[] void []
test12
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1268
[] void []
testIssue277
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1712
[] void []
RDKitSV::RDKitSVMainWindow::RDKitSVMainWindow
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:51
['int', 'char**'] void []
RDKitSV::RDKitSVMainWindow::slot_read_mols
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:484
[] void []
operator""_smiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:237
['char*', 'size_t'] std::unique_ptr []
testKappa2
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1390
[] void []
testKappa3
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1443
[] void []
RDKit::v2::FileParsers::TDTMolSupplier::next
in /src/rdkit/Code/GraphMol/FileParsers/TDTMolSupplier.cpp:263
[] std::unique_ptr []
mol_to_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:208
[] Datum []
mol_to_v3kctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:227
[] Datum []
RDKitDraw::paintEvent
in /src/rdkit/Code/Demos/RDKit/Draw/qtDemo/qtdraw_demo.cc:42
['QPaintEvent*'] void []
DepictDemo
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:191
[] void []
test28RxnDepictor
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2887
[] void []
RDKit::Compute2DCoordsForReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:266
['RDKit::ChemicalReaction'] void []
MolGetSVG
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:855
['CROMol', 'unsigned int', 'unsigned int', 'char*', 'char*'] char []
RDKit::prepareAndDrawMoleculeHelper
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:267
['MolDraw2D', 'ROMol', 'std::string', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int', 'bool'] void []
RDKit::MinimalLib::DrawerFromDetails::draw_mol
in /src/rdkit/Code/MinimalLib/common_defs.h:81
['ROMol'] std::string []
draw_to_canvas
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:83
['JSMolBase', 'emscripten::val', 'int', 'int'] std::string []
RDKit::MolDraw2D::drawReaction
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2D.cpp:280
['ChemicalReaction', 'bool', 'std::vector *', 'std::vector *'] void []
RDKit::MolDraw2D_detail::DrawMol::initDrawMolecule
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:172
['ROMol'] void []
test8PrepareMolForDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1255
[] void []
testGithub852
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1658
[] void []
testGithub860
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1774
[] void []
testGithub910
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1856
[] void []
testGithub932
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1902
[] void []
testGithub953
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1922
[] void []
testGithub983
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1942
[] void []
testCrossedBonds
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2258
[] void []
test10DrawSecondMol
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2278
[] void []
test11DrawMolGrid
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2429
[] void []
test13JSONConfig
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2595
[] void []
testGithub1090
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2660
[] void []
testGithub1035
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2692
[] void []
testGithub1271
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2742
[] void []
testGithub1322
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2874
[] void []
test14BWPalette
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2951
[] void []
test16MoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3076
[] void []
testGithub2063
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3485
[] void []
testGithub2151
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3560
[] void []
testGithub2762
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3604
[] void []
testGithub3112
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3845
[] void []
test23JSONAtomColourPalette
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4584
[] void []
testGithub4496
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4621
[] void []
RDKit::prepMolForDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:430
['ROMol*', 'bool', 'bool', 'bool', 'bool', 'bool'] ROMol []
test_io
in /src/rdkit/Code/MinimalLib/cffi_test.c:198
[] void []
test_modifications
in /src/rdkit/Code/MinimalLib/cffi_test.c:762
[] void []
test_coords
in /src/rdkit/Code/MinimalLib/cffi_test.c:873
[] void []
test_wedging_all_within_scaffold
in /src/rdkit/Code/MinimalLib/cffi_test.c:1545
[] void []
test_wedging_outside_scaffold
in /src/rdkit/Code/MinimalLib/cffi_test.c:1685
[] void []
test_wedging_if_no_match
in /src/rdkit/Code/MinimalLib/cffi_test.c:1816
[] void []
test_get_molblock_use_molblock_wedging
in /src/rdkit/Code/MinimalLib/cffi_test.c:2920
[] void []
test_get_mol_remove_hs
in /src/rdkit/Code/MinimalLib/cffi_test.c:3119
[] void []
JSMolBase::get_molblock
in /src/rdkit/Code/MinimalLib/minilib.cpp:154
['std::string'] std::string []
JSMolBase::get_v3Kmolblock
in /src/rdkit/Code/MinimalLib/minilib.cpp:157
['std::string'] std::string []
RDKit::molToACS1996SVG
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:710
['ROMol', 'std::string', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int'] std::string []
testGithub781
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1383
[] void []
testGithub774
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1562
[] void []
test9MolLegends
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1638
[] void []
testDeuteriumTritium
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2073
[] void []
testGithub2931
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:3636
[] void []
test21FontFile
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4134
[] void []
test22ExplicitMethyl
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4174
[] void []
testGithub3305
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:4208
[] void []
RDKit::MolDisplay2DWidget::set_display_mol
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/MolDisplay2DWidget.cc:38
['ROMOL_SPTR'] void []
testAddHs
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:182
[] void []
testRemoveHsCrash
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:444
[] void []
testIssue2091304
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:456
[] void []
testGitHubIssue910
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:784
[] void []
testGitHubIssue1073
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:817
[] void []
testConstrainedCoords
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:836
[] void []
testGitHubIssue1112
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:873
[] void []
testGitHubIssue1286
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:894
[] void []
testGithub1691
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:965
[] void []
testGithub2027
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1039
[] void []
RDDepict::GenerateDepictionMatching3DStructure
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:174
['RDKit::ROMol', 'RDKit::ROMol', 'int', 'python::object', 'bool'] void []
RDDepict::Compute2DCoords
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:33
['RDKit::ROMol', 'bool', 'bool', 'python::dict'] unsigned int []
testCisTrans
in /src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp:1014
[] void []
testStereoRound
in /src/rdkit/Code/GraphMol/FileParsers/testMolSupplier.cpp:1054
[] void []
RDKit::_MolToMaeCtBlock
in /src/rdkit/Code/GraphMol/FileParsers/MaeWriter.cpp:492
['ROMol', 'int', 'STR_VECT'] std::shared_ptr []
JSMolBase::set_new_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:392
['bool'] bool []
JSMolBase::get_new_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:405
['bool'] std::string []
RDDepict::Compute2DCoordsMimicDistmat
in /src/rdkit/Code/GraphMol/Depictor/Wrap/rdDepictor.cpp:65
['RDKit::ROMol', 'python::object', 'bool', 'bool', 'double', 'unsigned int', 'unsigned int', 'int', 'bool'] unsigned int []
RDKit::Descriptors::numAtomStereoCenters
in /src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp:510
['ROMol'] unsigned int []
RDKit::Descriptors::numUnspecifiedAtomStereoCenters
in /src/rdkit/Code/GraphMol/Descriptors/Lipinski.cpp:532
['ROMol'] unsigned int []
testIssue3525000
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:550
[] void []
RDKit::v2::FileParsers::build_mol
in /src/rdkit/Code/GraphMol/FileParsers/MaeMolSupplier.cpp:452
['RWMol', 'mae::Block', 'bool', 'bool'] void []
RDKit::ParseV3000RxnBlock
in /src/rdkit/Code/GraphMol/ChemReactions/MDLParser.cpp:177
['std::istream', 'unsigned int', 'MolFileParserParams', 'std::unique_ptr '] void []
RDKit::v2::FileParsers::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:1303
['std::string', 'MolFileParserParams', 'MolFromSCSRParams'] std::unique_ptr []
RDKit::MolFromSCSRFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:200
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:174
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::v2::FileParsers::MolFromSCSRMolConverter::convert
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:770
[] std::unique_ptr []
RDKit::MolStandardize::Operations::parse
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:95
['std::string', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
testMolFileGithub8265
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:1633
[] void []
RDKit::v1::MolBlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:157
['std::string'] RWMol []
operator""_ctab(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:492
['char*', 'size_t'] std::unique_ptr []
testPBFEdges
in /src/rdkit/Code/GraphMol/Descriptors/testPBF.cpp:56
[] void []
RDKit::v2::FileParsers::MultithreadedSDMolSupplier::processMoleculeRecord
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.cpp:246
['std::string', 'unsigned int'] RWMol []
RDKit::v1::Mol2BlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:355
['std::string'] RWMol []
operator""_mol2(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:501
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::Mol2FileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:303
['std::string'] RWMol []
testIssue114
in /src/rdkit/Code/GraphMol/FileParsers/testMol2ToMol.cpp:312
['std::string'] void []
JSMolBase::remove_hs_in_place
in /src/rdkit/Code/MinimalLib/minilib.cpp:462
['std::string'] bool []
JSMolBase::get_stereo_tags
in /src/rdkit/Code/MinimalLib/minilib.cpp:310
[] std::string []
JSMolBase::add_hs_in_place
in /src/rdkit/Code/MinimalLib/minilib.cpp:478
[] bool []
testPotentialStereoBonds
in /src/rdkit/Code/GraphMol/molopstest.cpp:6492
[] void []
testSetBondStereo
in /src/rdkit/Code/GraphMol/molopstest.cpp:6623
[] void []
testIssue188
in /src/rdkit/Code/GraphMol/molopstest.cpp:1639
[] void []
RDKit::AtomElectrons::assignFormalCharge
in /src/rdkit/Code/GraphMol/Resonance.cpp:212
[] void []
RDKit::AtomElectrons::initTvNbFcFromAtom
in /src/rdkit/Code/GraphMol/Resonance.cpp:322
[] void []
RDKit::AtomElectrons::findAllowedBonds
in /src/rdkit/Code/GraphMol/Resonance.cpp:328
['unsigned int'] std::uint8_t []
RDKit::AtomElectrons::finalizeAtom
in /src/rdkit/Code/GraphMol/Resonance.cpp:450
[] void []
testGithub336
in /src/rdkit/External/AvalonTools/test1.cpp:322
[] void []
mol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:45
[] Datum []
mol_from_smarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:157
[] Datum []
mol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:174
[] Datum []
qmol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:191
[] Datum []
qmol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:382
[] Datum []
mol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:112
[] Datum []
qmol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:135
[] Datum []
is_valid_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:70
[] Datum []
is_valid_ctab
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:84
[] Datum []
testSFNetIssue2196817
in /src/rdkit/Code/GraphMol/molopstest.cpp:3353
[] void []
testSimpleAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:6923
[] void []
testMMFFAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:6999
[] void []
testCustomAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:7049
[] void []
testGithubIssue1730
in /src/rdkit/Code/GraphMol/molopstest.cpp:7080
[] void []
testGithub1622
in /src/rdkit/Code/GraphMol/molopstest.cpp:7536
[] void []
testGithubIssue3
in /src/rdkit/External/INCHI-API/test.cpp:163
[] void []
mol_murckoscaffold
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:400
[] Datum []
BuildSimpleMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:33
[] void []
CleanupMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:205
[] void []
runMolFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:50
['std::string'] void []
runSDFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:63
['std::string'] void []
testSFIssue1836576
in /src/rdkit/Code/GraphMol/molopstest.cpp:2732
[] void []
testAromaticityEdges
in /src/rdkit/Code/GraphMol/molopstest.cpp:2985
[] void []
testSFNetIssue2313979
in /src/rdkit/Code/GraphMol/molopstest.cpp:3618
[] void []
testSanitizeNonringAromatics
in /src/rdkit/Code/GraphMol/molopstest.cpp:3664
[] void []
testSFNetIssue3525076
in /src/rdkit/Code/GraphMol/molopstest.cpp:4141
[] void []
testSFNetIssue249
in /src/rdkit/Code/GraphMol/molopstest.cpp:4677
[] void []
testGithub1605
in /src/rdkit/Code/GraphMol/molopstest.cpp:7515
[] void []
testGithub1703
in /src/rdkit/Code/GraphMol/molopstest.cpp:7659
[] void []
testGithub1810
in /src/rdkit/Code/GraphMol/molopstest.cpp:7896
[] void []
testIsRingFused
in /src/rdkit/Code/GraphMol/molopstest.cpp:8590
[] void []
mol_adjust_query_properties
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:435
[] Datum []
testAdjustQueryProperties
in /src/rdkit/Code/GraphMol/molopstest.cpp:5768
[] void []
RDKit::Abbreviations::Utils::parseLinkers
in /src/rdkit/Code/GraphMol/Abbreviations/Abbreviations.h:95
['std::string'] std::vector []
JSMolBase::condense_abbreviations
in /src/rdkit/Code/MinimalLib/minilib.cpp:485
['double', 'bool'] std::string []
JSMolBase::condense_abbreviations_from_defs
in /src/rdkit/Code/MinimalLib/minilib.cpp:497
['std::string', 'double', 'bool'] std::string []
mol_to_xqmol
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:475
[] Datum []
RDKit::adjustQueryPropertiesHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:880
['ROMol', 'python::object'] ROMol []
testGenericQueries
in /src/rdkit/Code/GraphMol/GenericGroups/generic_tests.cpp:836
[] void []
RDDepict::prepareTemplateForRGroups
in /src/rdkit/Code/GraphMol/Depictor/DepictUtils.cpp:542
['RDKit::RWMol'] std::unique_ptr []
test7a
in /src/rdkit/Code/GraphMol/hanoitest.cpp:971
[] void []
RDKit::ResonanceMolSupplier::assignBondsFormalCharges
in /src/rdkit/Code/GraphMol/Resonance.cpp:1831
['std::vector '] ROMol []
TestAssignChiralTypesFromMolParity::TestAssignChiralTypesFromMolParity
in /src/rdkit/Code/GraphMol/testChirality.cpp:2800
['ROMol'] void []
testIssue164
in /src/rdkit/Code/GraphMol/testPickler.cpp:150
[] void []
MolOps::Hybridizations::Hybridizations(constROMol&mol)
in /src/rdkit/Code/GraphMol/MolOps.cpp:459
['ROMol'] void []
testMisc
in /src/rdkit/Code/GraphMol/test1.cpp:431
[] void []
testDegree
in /src/rdkit/Code/GraphMol/test1.cpp:513
[] void []
testIssue2381580
in /src/rdkit/Code/GraphMol/test1.cpp:624
[] void []
testIssue2840217
in /src/rdkit/Code/GraphMol/test1.cpp:761
[] void []
testGithub1843
in /src/rdkit/Code/GraphMol/test1.cpp:1592
[] void []
testMol
in /src/rdkit/Code/GraphMol/memtest1.cpp:69
[] void []
RDKit::RxnOps::sanitizeRxnAsMols
in /src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp:415
['ChemicalReaction', 'unsigned int'] void []
test4MultipleProducts
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:351
[] void []
test15Issue1882749
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1484
[] void []
test20BondQueriesInProduct
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2155
[] void []
test21Issue2540021
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2245
[] void []
test22DotsToRemoveBonds
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2319
[] void []
test23Pickling
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2366
[] void []
test41Github233
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:3999
[] void []
test49ParensInProducts2
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:4759
[] void []
testDblBondCrash
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:7317
[] void []
RDKit::removeNonmatchingReagents
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:114
['ChemicalReaction', 'BBS', 'EnumerationParams'] BBS []
testChargedAromatics
in /src/rdkit/Code/GraphMol/MolStandardize/testCharge.cpp:221
[] void []
RDKit::MolStandardize::Operations::prepareForStandardization
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:268
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Normalizer::normalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:96
['RWMol'] void []
testEnumerateTautomerSmiles
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:614
[] void []
testMetalDisconnector
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:113
[] void []
testMurckoDecomp
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1062
[] void []
RDKit::RCore::extractCoreFromMolMatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp:67
['ROMol', 'MatchVectType', 'RGroupDecompositionParameters'] RWMOL_SPTR []
testForceTransAmides
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2270
[] void []
inorganicSanitize
in /src/rdkit/Code/GraphMol/SmilesParse/nontetrahedral_tests.cpp:27
['RDKit::RWMol'] void []
RDKit::sanitizeMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:403
['ROMol', 'boost::uint64_t', 'bool'] MolOps::SanitizeFlags []
RDKit::RascalMCES::RascalResult::getMcesMol
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:678
[] std::shared_ptr []
testUFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:575
[] void []
testUFFBuilderSpecialCases
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:623
[] void []
RDKit::SanitizeMMFFMol
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:133
['ROMol'] unsigned int []
RDKit::ScaffoldNetwork::createScaffoldNetwork
in /src/rdkit/Code/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h:140
['T', 'ScaffoldNetworkParams'] ScaffoldNetwork []
testGitHubIssue92
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1655
[] void []
RDKit::SynthonSpaceSearch::SynthonSet::enumerateToStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:192
['std::ostream'] void []
RDKit::SynthonSpaceSearch::SynthonSet::buildAddAndSubtractFPs
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:444
['FingerprintGenerator ', 'unsigned int'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::buildAndVerifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:84
['SynthonSpaceHitSet*', 'std::vector '] std::unique_ptr []
RDKit::SynthonSpaceSearch::buildSampleMolecules
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:221
['std::vector >>', 'size_t', 'SynthonSet'] std::vector > []
testSDMemoryCorruption
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:496
[] void []
MolAtropTest::RunTests
in /src/rdkit/Code/GraphMol/FileParsers/testAtropisomers.cpp:336
[] void []
RDKit::v1::TPLDataStreamToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:224
['std::istream*', 'unsigned int'] RWMol []
RDKit::v1::TPLFileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:248
['std::string'] RWMol []
RDKit::parsePdbBlock
in /src/rdkit/Code/GraphMol/FileParsers/PDBParser.cpp:549
['char*', 'bool', 'bool', 'unsigned int', 'bool'] std::unique_ptr []
RDKit::DeprotectWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:18
['ROMol', 'python::object'] boost::shared_ptr []
RDKit::DeprotectInPlaceWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:29
['ROMol', 'python::object'] bool []
RDKit::setAromaticityMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:451
['ROMol', 'MolOps::AromaticityModel'] void []
JSMolBase::convert_to_aromatic_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:364
[] void []
JSMolBase::get_aromatic_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:369
[] std::string []
RDKit::markConjAtomBonds
in /src/rdkit/Code/GraphMol/ConjugHybrid.cpp:46
['Atom*'] void []
RDKit::calculateImplicitValence
in /src/rdkit/Code/GraphMol/Atom.cpp:457
['Atom', 'bool', 'bool'] int []
&operator<<(std::ostream⌖,constRDKit::Atom&at)
in /src/rdkit/Code/GraphMol/Atom.cpp:1004
['std::ostream', 'RDKit::Atom'] std::ostream []
RDKit::Atom::getMass
in /src/rdkit/Code/GraphMol/Atom.cpp:640
[] double []
RDKit::Atom::hasValenceViolation
in /src/rdkit/Code/GraphMol/Atom.cpp:653
[] bool []
RDKit::cleanUpOrganometallicsMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:446
['ROMol'] void []
RDKit::assignRadicalsMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:461
['ROMol'] void []
RDKit::kekulizeFused
in /src/rdkit/Code/GraphMol/Kekulize.cpp:460
['RWMol', 'VECT_INT_VECT', 'unsigned int'] void []
testPeriodicTable
in /src/rdkit/Code/GraphMol/test1.cpp:957
[] void []
RDKit::MolOps::molRemoveH
in /src/rdkit/Code/GraphMol/AddHs.cpp:696
['RWMol', 'unsigned int', 'bool'] void []
disconnectOrganometallicsInPlaceHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/rdMolStandardize.cpp:367
['RDKit::ROMol*', 'python::object'] void []
testOrganometallics
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:1464
[] void []
disconnectOrganometallicsHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/rdMolStandardize.cpp:356
['RDKit::ROMol', 'python::object'] RDKit::ROMol []
RDKit::MolStandardize::IsotopeValidation::validate
in /src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp:166
['ROMol', 'bool'] std::vector []
RDKit::RGroupDecompositionParameters::addDummyAtomsToUnlabelledCoreAtoms
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp:311
['RWMol'] void []
testIssue276
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:674
[] void []
testIssue285
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:736
[] void []
testIssue284
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:689
[] void []
testIssue215
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:392
[] void []
test15Dists
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:470
[] void []
testOrdering
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:562
[] void []
testIssue227
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:581
[] void []
testIssue236
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:606
[] void []
testIssue244
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:631
[] void []
testIssue251
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:661
[] void []
testIssue355
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:769
[] void []
testIssue3238580
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1090
[] void []
testGithub696
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1498
[] void []
testGithub697
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1520
[] void []
testProvideBoundsMatrix
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2175
[] void []
testHydrogenBondBasics
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2346
[] void []
RDKit::getMolBoundsMatrix
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:223
['ROMol'] PyObject []
RDKit::MolDraw2D_detail::getAtomListText
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:1399
['Atom'] std::string []
testWeightedCentroid
in /src/rdkit/Code/GraphMol/MolTransforms/test1.cpp:389
[] void []
RDKit::ComputeGasteigerCharges
in /src/rdkit/Code/GraphMol/PartialCharges/Wrap/rdPartialCharges.cpp:20
['ROMol', 'int', 'bool'] void []
testRDFcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:30
[] void []
testMORSEcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:96
[] void []
testAUTOCORR3Dcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:163
[] void []
testWHIMcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:230
[] void []
testGETAWAYcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:372
[] void []
BCUT
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:439
['RDKit::ROMol'] python::list []
BCUT2D_list
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:443
['RDKit::ROMol', 'python::list'] std::pair []
getstate
in /src/rdkit/Code/Geometry/Wrap/Point.cpp:32
['RDGeom::PointND'] python::tuple []
taniNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:20
['FPBReader*', 'std::string', 'double'] python::tuple []
tverskyNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:31
['FPBReader*', 'std::string', 'double', 'double', 'double'] python::tuple []
containingNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:42
['FPBReader*', 'std::string'] python::tuple []
multiTaniNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:53
['MultiFPBReader*', 'std::string', 'double', 'unsigned int'] python::tuple []
multiTverskyNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:66
['MultiFPBReader*', 'std::string', 'double', 'double', 'double', 'unsigned int'] python::tuple []
multiContainingNbrHelper
in /src/rdkit/Code/DataStructs/Wrap/wrap_FPB.cpp:80
['MultiFPBReader*', 'std::string', 'unsigned int'] python::tuple []
RDKit::getSearchOrderHelper
in /src/rdkit/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp:423
['SubstructLibraryWrap'] python::tuple []
getFingerprintsHelper
in /src/rdkit/Code/GraphMol/MolProcessing/Wrap/rdMolProcessing.cpp:21
['std::string', 'python::object', 'GeneralMolSupplier::SupplierOptions'] python::tuple []
RDKit::ReactionsFromCDXMLFile
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:343
['char*', 'bool', 'bool'] python::object []
RDKit::ReactionsFromCDXMLBlock
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:363
['python::object', 'bool', 'bool'] python::object []
RDKit::GetReactingAtoms
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:381
['ChemicalReaction', 'bool'] python::object []
RDKit::AddRecursiveQueriesToReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:391
['ChemicalReaction', 'python::dict', 'std::string'] python::object []
RDKit::PreprocessReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:429
['ChemicalReaction', 'python::dict', 'std::string'] python::object []
RDKit::getFeatureFamilies
in /src/rdkit/Code/GraphMol/MolChemicalFeatures/Wrap/MolChemicalFeatureFactory.cpp:64
['MolChemicalFeatureFactory'] python::tuple []
enumerateHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:266
['MolStandardize::TautomerEnumerator', 'ROMol'] PyTautomerEnumeratorResult []
smilesTautomerMapKeysHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:122
['MolStandardize::SmilesTautomerMap'] python::tuple []
smilesTautomerMapValuesHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:131
['MolStandardize::SmilesTautomerMap'] python::tuple []
smilesTautomerMapItemsHelper
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Tautomer.cpp:140
['MolStandardize::SmilesTautomerMap'] python::tuple []
RDKit::FingerprintWrapper::getFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:229
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:239
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getSparseFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:250
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getSparseCountFingerprints
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:261
['FingerprintGenerator *', 'python::object', 'int'] python::tuple []
RDKit::FingerprintWrapper::getAtomCountsHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:401
['AdditionalOutput'] python::object []
RDKit::FingerprintWrapper::getAtomToBitsHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:411
['AdditionalOutput'] python::object []
RDKit::FingerprintWrapper::getBitPathsHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:425
['AdditionalOutput'] python::object []
RDKit::FingerprintWrapper::getBitInfoMapHelper
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/FingerprintGeneratorWrapper.cpp:443
['AdditionalOutput'] python::object []
RDKit::MHFPWrapper::EncodeSmilesBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:75
['MHFPEncoder*', 'python::list'] python::object []
RDKit::MHFPWrapper::EncodeMolsBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:92
['MHFPEncoder*', 'python::list'] python::object []
RDKit::MHFPWrapper::EncodeSECFPSmilesBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:126
['MHFPEncoder*', 'python::list'] python::object []
RDKit::MHFPWrapper::EncodeSECFPMolsBulk
in /src/rdkit/Code/GraphMol/Fingerprints/Wrap/MHFPWrapper.cpp:143
['MHFPEncoder*', 'python::list'] python::object []
RDKit::RGroupDecompositionHelper::GetMatchingCoreIdx
in /src/rdkit/Code/GraphMol/RGroupDecomposition/Wrap/rdRGroupComposition.cpp:83
['ROMol', 'python::object'] int []
getFailureCounts
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:47
[] python::tuple []
RDKit::getExpTorsHelperWithParams
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:297
['RDKit::ROMol', 'DGeomHelpers::EmbedParameters'] python::tuple []
RDKit::getMolSizeHelper
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:202
['MolDraw2D', 'ROMol', 'python::object', 'python::object', 'python::object', 'python::object', 'python::object', 'int', 'std::string'] python::tuple []
RDKit::getBgColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:448
['RDKit::MolDrawOptions'] python::object []
RDKit::getQyColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:451
['RDKit::MolDrawOptions'] python::object []
RDKit::getHighlightColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:454
['RDKit::MolDrawOptions'] python::object []
RDKit::getSymbolColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:466
['RDKit::MolDrawOptions'] python::object []
RDKit::getLegendColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:472
['RDKit::MolDrawOptions'] python::object []
RDKit::getAnnotationColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:478
['RDKit::MolDrawOptions'] python::object []
RDKit::getAtomNoteColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:487
['RDKit::MolDrawOptions'] python::object []
RDKit::getBondNoteColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:493
['RDKit::MolDrawOptions'] python::object []
RDKit::getVariableAttachmentColour
in /src/rdkit/Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp:496
['RDKit::MolDrawOptions'] python::object []
getAtomIndicesHelper
in /src/rdkit/Code/GraphMol/Wrap/rdchem.cpp:51
['KekulizeException'] python::tuple []
getCStatesHelper
in /src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp:79
['SubstanceGroup'] python::tuple []
getBracketsHelper
in /src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp:87
['SubstanceGroup'] python::tuple []
getAttachPointsHelper
in /src/rdkit/Code/GraphMol/Wrap/SubstanceGroup.cpp:95
['SubstanceGroup'] python::tuple []
RDKit::AtomGetNeighbors
in /src/rdkit/Code/GraphMol/Wrap/Atom.cpp:63
['Atom*'] python::tuple []
RDKit::AtomGetBonds
in /src/rdkit/Code/GraphMol/Wrap/Atom.cpp:71
['Atom*'] python::tuple []
RDKit::MolsFromPNGFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:661
['std::string', 'std::string', 'python::object'] python::object []
RDKit::MolsFromPNGString
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:687
['python::object', 'std::string', 'python::object'] python::tuple []
RDKit::MolsFromCDXMLFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:703
['std::string', 'bool', 'bool'] python::object []
RDKit::MolsFromCDXML
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:724
['python::object', 'bool', 'bool'] python::tuple []
RDKit::findAllSubgraphsOfLengthsMtoNHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:812
['ROMol', 'unsigned int', 'unsigned int'] python::object []
RDKit::detectChemistryProblemsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:897
['ROMol', 'unsigned int'] python::tuple []
RDKit::hasQueryHsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:1019
['ROMol'] python::tuple []
RDKit::findMesoHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:1088
['ROMol', 'bool', 'bool'] python::object []
atomRings
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:22
['RingInfo*'] python::object []
RDKit::RingBondCountVect::setMCSBondBitsPass2
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:540
[] void []
RDKit::RingBondCountVect::isRingFusionHonored
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:572
[] bool []
atomMembers
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:36
['RingInfo*', 'unsigned int'] python::object []
RDKit::RingBondCountVect::setMCSBondBitsPass1
in /src/rdkit/Code/GraphMol/FMCS/FMCS.cpp:517
['unsigned int', 'unsigned int', 'std::uint32_t[]', 'FMCS::Graph'] void []
atomRingSizes
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:42
['RingInfo*', 'unsigned int'] python::object []
bondRingSizes
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:45
['RingInfo*', 'unsigned int'] python::object []
atomRingFamilies
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:50
['RingInfo*'] python::object []
bondRingFamilies
in /src/rdkit/Code/GraphMol/Wrap/RingInfo.cpp:57
['RingInfo*'] python::object []
RDKit::getAtomsHelper
in /src/rdkit/Code/GraphMol/Wrap/StereoGroup.cpp:47
['StereoGroup'] python::object []
RDKit::getBondsHelper
in /src/rdkit/Code/GraphMol/Wrap/StereoGroup.cpp:54
['StereoGroup'] python::object []
JSONToMols
in /src/rdkit/Code/GraphMol/MolInterchange/Wrap/rdMolInterchange.cpp:19
['std::string', 'python::object'] python::tuple []
RDKit::GetAllConformerBestRMS
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:199
['ROMol', 'int', 'python::object', 'int', 'bool'] python::tuple []
RDKit::MolAlign::getMMFFO3AForConfs
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:347
['ROMol', 'ROMol', 'int', 'python::object', 'python::object'] python::tuple []
RDKit::MolAlign::getCrippenO3AForConfs
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:500
['ROMol', 'ROMol', 'int', 'python::list', 'python::list'] python::tuple []
calcCoulombMat
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:125
['RDKit::ROMol', 'int'] python::tuple []
GetMorganFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:484
['RDKit::ROMol', 'unsigned int', 'python::object', 'python::object', 'bool', 'bool', 'bool', 'bool', 'python::object', 'bool'] RDKit::SparseIntVect []
GetHashedMorganFingerprint
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:493
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'bool', 'bool', 'bool', 'python::object', 'bool'] RDKit::SparseIntVect []
GetMorganFingerprintBV
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:503
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'python::object', 'python::object', 'bool', 'bool', 'bool', 'python::object', 'bool'] ExplicitBitVect []
RDGeom::getGridIndicesWrap
in /src/rdkit/Code/Geometry/Wrap/UniformGrid3D.cpp:66
['UniformGrid3D', 'unsigned int'] python::tuple []
RDGeom::findGridTerminalPointsWrap
in /src/rdkit/Code/Geometry/Wrap/UniformGrid3D.cpp:75
['UniformGrid3D', 'double', 'double'] python::tuple []
MolData3Ddescriptors::GetCharges
in /src/rdkit/Code/GraphMol/Descriptors/MolData3Ddescriptors.cpp:102
['RDKit::ROMol'] std::vector []
RDKit::AtomGetSmarts
in /src/rdkit/Code/GraphMol/Wrap/Atom.cpp:93
['Atom*', 'bool', 'bool', 'bool'] std::string []
GetTable
in /src/rdkit/Code/GraphMol/Wrap/Table.cpp:22
[] PeriodicTable []
RDKit::UFFHasAllMoleculeParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:107
['ROMol'] bool []
RDMolecule::Generate3DCoords
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:101
[] NS_IMETHODIMP []
testUFFAllConstraints
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1293
[] void []
testUFFCopy
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1463
[] void []
testUFFButaneScan
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1551
[] void []
testTemp
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:430
[] void []
testMultipleConfs
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:511
[] void []
testMultipleConfsExpTors
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:536
[] void []
testMultiThreadMultiConf
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:1367
[] void []
RDKit::UFFGetMoleculeForceField
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:97
['ROMol'] ForceFields::PyForceField []
RDKit::UFFConfsHelper
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:36
['ROMol', 'int', 'int', 'double', 'bool'] python::object []
testUFFMultiThread2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1173
[] void []
testMissingParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:919
[] void []
testSFIssue3009337
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:957
[] void []
testGitHubIssue62
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:999
[] void []
runblock_uff
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1081
['std::vector ', 'std::vector ', 'unsigned int', 'unsigned int'] void []
testUFFMultiThread
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1112
[] void []
testUFFMultiThread3
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1211
[] void []
testSquarePlanar
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1286
[] void []
testOctahedral
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1332
[] void []
testIssue241
in /src/rdkit/Code/GraphMol/MolAlign/testMolAlign.cpp:247
[] void []
testUFFTyper2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:138
[] void []
testGitHubIssue613
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1259
[] void []
ForceFields::getUFFBondStretchParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:182
['RDKit::ROMol', 'unsigned int', 'unsigned int'] PyObject []
testUFFParamGetters
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:1038
[] void []
ForceFields::getUFFAngleBendParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:196
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int'] PyObject []
ForceFields::getUFFTorsionParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:211
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'unsigned int'] PyObject []
ForceFields::getUFFVdWParams
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:237
['RDKit::ROMol', 'unsigned int', 'unsigned int'] PyObject []
testUFFTyper1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:32
[] void []
testGitHubIssue694
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1839
[] void []
testGitHubIssue463
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1675
[] void []
RDKit::Descriptors::calcChi2v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:228
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi3v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:231
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi4v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:234
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi0v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:209
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi1v
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:214
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi2n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:257
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi3n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:260
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi4n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:263
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi0n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:238
['ROMol', 'bool'] double []
RDKit::Descriptors::calcChi1n
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:243
['ROMol', 'bool'] double []
RDKit::Descriptors::calcPhi
in /src/rdkit/Code/GraphMol/Descriptors/ConnectivityDescriptors.cpp:349
['ROMol'] double []
RDKit::Descriptors::calcLabuteASA
in /src/rdkit/Code/GraphMol/Descriptors/MolSurf.cpp:89
['ROMol', 'bool', 'bool'] double []
CalcSlogPVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:776
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcSMRVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:797
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcPEOEVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:818
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcCustomPropVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:839
['RDKit::ROMol', 'std::string', 'python::object', 'bool'] python::list []
computeASAContribs
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:48
['RDKit::ROMol'] python::tuple []
test1Encode
in /src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp:25
[] void []
test2Compare
in /src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp:39
[] void []
RDKit::tverskyMolShapes
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:124
['ROMol', 'ROMol', 'double', 'double'] double []
testGithub4364
in /src/rdkit/Code/GraphMol/ShapeHelpers/testShapeHelpers.cpp:86
[] void []
RDKit::tanimotoMolShapes
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:136
['ROMol', 'ROMol'] double []
RDKit::protrudeMolShapes
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:146
['ROMol', 'ROMol'] double []
RDKit::EncodeMolShape
in /src/rdkit/Code/GraphMol/ShapeHelpers/Wrap/rdShapeHelpers.cpp:106
['ROMol', 'RDGeom::UniformGrid3D'] void []
RDKit::getAtomicCharge
in /src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp:235
['int', 'unsigned int'] int []
RDKit::ParseXYZFileAtomLine
in /src/rdkit/Code/GraphMol/FileParsers/XYZFileParser.cpp:42
['std::string', 'RDGeom::Point3D', 'unsigned int'] Atom []
RDKit::guessFormalCharges
in /src/rdkit/Code/GraphMol/FileParsers/Mol2FileParser.cpp:139
['RWMol*'] void []
RDKit::ParseMol2AtomBlock
in /src/rdkit/Code/GraphMol/FileParsers/Mol2FileParser.cpp:723
['std::istream*', 'RWMol*', 'unsigned int', 'INT_VECT'] void []
RDKit::ParseMolBlockAtoms
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:1818
['std::istream*', 'unsigned int', 'unsigned int', 'RWMol*', 'Conformer*', 'bool'] void []
RDKit::ParseV3000AtomBlock
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:2519
['std::istream*', 'unsigned int', 'unsigned int', 'RWMol*', 'Conformer*', 'bool', 'bool'] void []
testHasValenceViolation
in /src/rdkit/Code/GraphMol/test1.cpp:1605
[] void []
RDMolecule::GetSmartsMatchCount
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:47
['char*', 'PRUint32*'] NS_IMETHODIMP []
molHasSubstruct
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:166
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
molSubstructCount
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:200
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
RDKit::MorganFingerprints::ss_matcher::ss_matcher
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.cpp:196
['std::string'] void []
RDKitSV::RDKitSVMainWindow::slot_match_smarts
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:517
[] void []
RDKit::ss_matcher::ss_matcher
in /src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp:136
['std::string'] void []
operator""_smarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:246
['char*', 'size_t'] std::unique_ptr []
check_smarts_ok
in /src/rdkit/Code/GraphMol/RascalMCES/LONG_TEST_mces_catch.cpp:31
['RDKit::ROMol', 'RDKit::ROMol', 'RascalResult'] void []
RDKit::MarvinCMLWriter::GetMarvinAtomInfo
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinWriter.cpp:78
['Atom*', 'MarvinAtom*'] void []
MrvTests::RunTests
in /src/rdkit/Code/GraphMol/MarvinParse/testMrvToMol.cpp:870
[] void []
RDKit::MarvinMultipleSgroup::processSpecialSgroups
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3347
[] void []
RDKit::MarvinSuperatomSgroup::processSpecialSgroups
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3340
[] void []
RDKit::MarvinSuperatomSgroupExpanded::convertToOneSuperAtom
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3351
[] MarvinMolBase []
RDKit::MarvinMultipleSgroup::contractOneMultipleSgroup
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.cpp:3627
[] void []
RDKit::eraseUniquePtr
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinDefs.h:227
['std::vector >', 'T*'] void []
RDKit::addPatternsHelper
in /src/rdkit/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp:448
['SubstructLibraryWrap', 'int'] void []
RDKit::SubstructLibrary::addMol
in /src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp:158
['ROMol'] unsigned int []
RDKit::molbundleGetMatches
in /src/rdkit/Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp:440
['MolBundle', 'MolHolderBase', 'FPHolderBase*', 'unsigned int', 'unsigned int', 'SubstructMatchParameters', 'int', 'int', 'std::vector ', 'std::vector *'] int []
RDKit::RunFilterCatalogWrapper
in /src/rdkit/Code/GraphMol/FilterCatalog/Wrap/FilterCatalog.cpp:308
['FilterCatalog', 'std::vector ', 'int'] std::vector >> []
test_basic_functions
in /src/eigen/test/bfloat16_float.cpp:253
[] void []
Eigen::internal::main_igamma_term
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h:809
['Scalar', 'Scalar'] EIGEN_DEVICE_FUNC []
Eigen::internal::incbsa
in /src/eigen/unsupported/Eigen/src/SpecialFunctions/SpecialFunctionsImpl.h:1770
['float', 'float', 'float'] float []
Eigen::internal::RandomToTypeNormal
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorRandom.h:207
['uint64_t*', 'uint64_t'] EIGEN_DEVICE_FUNC []
Eigen::internal::complex_log
in /src/eigen/Eigen/src/Core/MathFunctionsImpl.h:250
['ComplexT'] EIGEN_DEVICE_FUNC []
RDKit::SmartsMatcher::getMatches
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.cpp:86
['ROMol', 'std::vector '] bool []
RDKit::SmartsMatcher::hasMatch
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.cpp:115
['ROMol'] bool []
RDKit::FilterCatalog::getEntryWithIdx
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterCatalog.cpp:156
['unsigned int'] FilterCatalog::entryType_t []
RDKit::ChemicalReaction::initReactantMatchers
in /src/rdkit/Code/GraphMol/ChemReactions/Reaction.cpp:72
['bool'] void []
RDKit::run_Reactants
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionRunner.cpp:1604
['ChemicalReaction', 'MOL_SPTR_VECT', 'unsigned int'] std::vector []
RDKit::run_Reactant
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionRunner.cpp:1910
['ChemicalReaction', 'ROMOL_SPTR', 'unsigned int'] std::vector []
RDKit::RxnOps::adjustTemplates
in /src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp:369
['MOL_SPTR_VECT', 'MolOps::AdjustQueryParameters'] void []
test24AtomFlags
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2487
[] void []
test65SanitizeUnmappedHs
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6114
[] void []
test66SanitizeMappedHs
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6218
[] void []
test67SanitizeMappedHsInReactantAndProd
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6326
[] void []
test68MappedHToHeavy
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6454
[] void []
testGithub1868
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:6929
[] void []
RDKit::removeMappingNumbersFromReactions
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionUtils.cpp:354
['ChemicalReaction'] void []
RDKit::EnumerateLibraryBase::getState
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:70
[] std::string []
RDKit::EnumerateLibraryBase::resetState
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:81
[] void []
RDKit::EnumerateLibraryBase::nextSmiles
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:86
[] std::vector > []
testInsaneEnumerations
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/testEnumerate.cpp:278
[] void []
RDKit::MolChemicalFeatureDef
in /src/rdkit/Code/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h:25
[] class RDKIT_MOLCHEMICALFEATURES_EXPORT []
RDKit::MolStandardize::MetalDisconnector::getMetalNof
in /src/rdkit/Code/GraphMol/MolStandardize/Metal.cpp:65
[] ROMol []
RDKit::MolStandardize::MetalDisconnector::getMetalNon
in /src/rdkit/Code/GraphMol/MolStandardize/Metal.cpp:67
[] ROMol []
RDKit::getCallback
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h:353
[] TautomerEnumeratorCallback []
RDKit::MolStandardize::TransformCatalogParams::getTransformation
in /src/rdkit/Code/GraphMol/MolStandardize/TransformCatalog/TransformCatalogParams.cpp:61
['unsigned int'] ChemicalReaction []
RDKit::MolStandardize::FragmentCatalogParams::getFuncGroup
in /src/rdkit/Code/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogParams.cpp:59
['unsigned int'] ROMol []
RDKit::CIPLabeler::Rules::getSorter
in /src/rdkit/Code/GraphMol/CIPLabeler/rules/Rules.h:48
[] Sort []
RDKit::CIPLabeler::SequenceRule::getSorter
in /src/rdkit/Code/GraphMol/CIPLabeler/rules/SequenceRule.cpp:44
[] Sort []
testReplaceCoreMatchVectMultipleMappingToCore
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:953
[] void []
RDKit::replaceSubstructures
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:322
['ROMol', 'ROMol', 'ROMol'] PyObject []
RDKit::CDXMLToChemicalReactions
in /src/rdkit/Code/GraphMol/ChemReactions/CDXMLParser.cpp:124
['std::string', 'bool', 'bool'] std::vector > []
RDKit::MorganFingerprints::ss_matcher::getMatcher
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.cpp:193
[] RDKit::ROMol []
RDKit::AdditionalOutput
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintGenerator.h:26
[] struct RDKIT_FINGERPRINTS_EXPORT []
RDKit::detail::getAtomNumbers
in /src/rdkit/Code/GraphMol/Fingerprints/PatternFingerprints.cpp:83
['Atom*', 'std::vector '] void []
testSymmetryMatching
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:113
[] void []
testGaSymmetryMatching
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:144
['RGroupScore'] void []
testGaBatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:176
[] void []
testRGroupOnlyMatching
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:226
[] void []
testGithub1550
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:428
[] void []
testRowColumnAlignmentProblem
in /src/rdkit/Code/GraphMol/RGroupDecomposition/testRGroupDecomp.cpp:1011
[] void []
RDKit::RGroupGa::runBatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupGa.cpp:311
[] vector []
RDKit::RCore::matchTerminalUserRGroups
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp:433
['RWMol', 'MatchVectType', 'SubstructMatchParameters'] std::vector []
RDKit::DGeomHelpers::detail::embedHelper_
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp:1356
['int', 'int', 'EmbedArgs*', 'EmbedParameters*', 'TimePoint*'] void []
setCoordMap
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp:35
['python::dict'] void []
RDKit::MolDraw2DCairo::initDrawing
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:32
[] void []
RDKit::MolDraw2D_detail::DrawMol::shrinkToFit
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:1369
['bool'] void []
RDKit::MolDraw2D_detail::DrawMol::setOffsets
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:2897
['double', 'double'] void []
RDKit::MolDraw2D_detail::findRadicalExtremes
in /src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp:3918
['std::vector >', 'double', 'double', 'double', 'double'] void []
RDKit::FragCatParams::getFuncGroup
in /src/rdkit/Code/GraphMol/FragCatalog/FragCatParams.cpp:65
['unsigned int'] ROMol []
testCase_1
in /src/rdkit/Code/GraphMol/MMPA/MMPA_UnitTest.cpp:662
[] void []
testGithub6900
in /src/rdkit/Code/GraphMol/MMPA/MMPA_UnitTest.cpp:695
[] void []
get_mmpa_frags_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:404
['JSMolBase', 'unsigned int', 'unsigned int', 'unsigned int'] emscripten::val []
helpers::prepConf
in /src/rdkit/External/pubchem_shape/Wrap/cshapealign.cpp:87
['RDKit::ROMol', 'int', 'python::object'] ShapeInput []
testMMFFMultiThread
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp:48
[] void []
RDKit::ss_matcher::getMatcher
in /src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp:141
[] RDKit::ROMol []
testGetO3AForProbeConfs
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:611
[] void []
testO3AMultiThreadBug
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:683
[] void []
testMMFFO3AMultiThread
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:486
[] void []
testCrippenO3AMultiThread
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:541
[] void []
RDKit::MolAlign::PyO3A::align
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:247
[] double []
RDKit::MolAlign::PyO3A::score
in /src/rdkit/Code/GraphMol/MolAlign/Wrap/rdMolAlign.cpp:253
[] double []
RDKit::Descriptors::makePropertyQuery
in /src/rdkit/Code/GraphMol/Descriptors/Property.h:115
['std::string', 'double'] T []
RDKit::Descriptors::Properties::Properties
in /src/rdkit/Code/GraphMol/Descriptors/Property.cpp:154
['std::vector '] void []
RDKit::Descriptors::makePropertyRangeQuery
in /src/rdkit/Code/GraphMol/Descriptors/Property.cpp:188
['std::string', 'double', 'double'] PROP_RANGE_QUERY []
RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceFingerprintSearcher.cpp:115
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp:73
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher::searchFragSet
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceFingerprintSearcher.cpp:160
['std::vector >', 'SynthonSet'] std::vector > []
RDKit::SynthonSpaceSearch::reorderFragments
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:31
['std::vector >', 'std::vector >'] void []
RDKit::SynthonSpaceSearch::gatherPatternFPs
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:65
['std::vector >', 'std::vector >'] std::vector []
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::searchFragSet
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:311
['std::vector >', 'SynthonSet'] std::vector > []
RDKit::SynthonSpaceSearch::SynthonSpaceHitSet::SynthonSpaceHitSet
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceHitSet.cpp:14
['SynthonSet', 'std::vector >', 'std::vector >'] void []
RDKit::v1::MultithreadedSmilesMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSmilesMolSupplier.h:64
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::MultithreadedSDMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.h:67
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::ForwardSDMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:128
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::SmilesMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:231
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::TDTMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:329
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v1::MaeMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MolSupplier.v1API.h:413
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::v2::FileParsers::SCSRMol::getTemplate
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:48
['unsigned int'] ROMol []
RDKit::v2::FileParsers::SCSRMol::getMol
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:52
[] ROMol []
RDKit::v1::MultithreadedMolSupplier
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedMolSupplier.h:169
[] class RDKIT_FILEPARSERS_EXPORT []
RDKit::Deprotect::DeprotectData::DeprotectData
in /src/rdkit/Code/GraphMol/Deprotect/Deprotect.cpp:21
['std::string', 'std::string', 'std::string', 'std::string', 'std::string'] void []
RDGeom::PointND
in /src/rdkit/Code/Geometry/point.h:426
[] class RDKIT_RDGEOMETRYLIB_EXPORT []
RDKit::DGeomHelpers::EmbeddingOps::embedPoints
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp:854
['RDGeom::PointPtrVect*', 'detail::EmbedArgs', 'EmbedParameters', 'int', 'TimePoint*'] bool []
RDKit::embedBoundsMatrix
in /src/rdkit/Code/DistGeom/Wrap/DistGeom.cpp:70
['python::object'] PyObject []
get_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:235
['JSMolBase', 'std::string'] emscripten::val []
get_as_uint8array_no_details
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:240
['JSMolBase'] emscripten::val []
JSMolBase::get_inchi
in /src/rdkit/Code/MinimalLib/minilib.cpp:149
['std::string'] std::string []
JSMolBase::get_svg
in /src/rdkit/Code/MinimalLib/minilib.cpp:138
['int', 'int'] std::string []
JSMolBase::get_morgan_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:216
['std::string'] std::string []
JSMolBase::get_morgan_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:222
['std::string'] std::string []
get_pattern_fp_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:286
['JSMolBase', 'emscripten::val'] std::string []
get_pattern_fp_as_uint8array_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:292
['JSMolBase', 'emscripten::val'] emscripten::val []
get_pattern_fp_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:299
['JSMolBase'] emscripten::val []
JSMolBase::get_topological_torsion_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:242
['std::string'] std::string []
JSMolBase::get_topological_torsion_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:250
['std::string'] std::string []
JSMolBase::get_rdkit_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:258
['std::string'] std::string []
JSMolBase::get_rdkit_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:264
['std::string'] std::string []
JSMolBase::get_atom_pair_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:271
['std::string'] std::string []
JSMolBase::get_atom_pair_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:277
['std::string'] std::string []
generate_aligned_coords_helper
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:254
['JSMolBase', 'JSMolBase', 'emscripten::val'] std::string []
JSMolBase::get_prop_list
in /src/rdkit/Code/MinimalLib/minilib.cpp:424
['bool', 'bool'] std::vector []
JSMolBase::set_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:429
['std::string', 'std::string', 'bool'] bool []
JSMolBase::normalize_depiction
in /src/rdkit/Code/MinimalLib/minilib.cpp:534
['int', 'double'] double []
JSMolBase::straighten_depiction
in /src/rdkit/Code/MinimalLib/minilib.cpp:541
['bool'] void []
JSMolBase::get_num_atoms
in /src/rdkit/Code/MinimalLib/minilib.cpp:565
['bool'] unsigned int []
&get()const
in /src/rdkit/Code/MinimalLib/minilib.h:211
[] RDKit::RWMol []
&get()
in /src/rdkit/Code/MinimalLib/minilib.h:215
[] RDKit::RWMol []
JSMolBase::get_smiles
in /src/rdkit/Code/MinimalLib/minilib.cpp:111
['std::string'] std::string []
JSMolBase::get_cxsmiles
in /src/rdkit/Code/MinimalLib/minilib.cpp:117
['std::string'] std::string []
JSMolBase::get_smarts
in /src/rdkit/Code/MinimalLib/minilib.cpp:127
['std::string'] std::string []
JSMolBase::get_cxsmarts
in /src/rdkit/Code/MinimalLib/minilib.cpp:133
['std::string'] std::string []
JSMolBase::get_svg_with_highlights
in /src/rdkit/Code/MinimalLib/minilib.cpp:141
['std::string'] std::string []
JSMolBase::get_json
in /src/rdkit/Code/MinimalLib/minilib.cpp:160
[] std::string []
JSMolBase::get_substruct_match
in /src/rdkit/Code/MinimalLib/minilib.cpp:172
['JSMolBase'] std::string []
JSMolBase::get_substruct_matches
in /src/rdkit/Code/MinimalLib/minilib.cpp:189
['JSMolBase'] std::string []
JSMolBase::get_descriptors
in /src/rdkit/Code/MinimalLib/minilib.cpp:212
[] std::string []
get_avalon_fp_as_binary_text
in /src/rdkit/Code/MinimalLib/minilib.cpp:303
['std::string'] std::string []
JSMolBase::convert_to_kekule_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:380
[] void []
JSMolBase::has_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:420
['std::string'] bool []
JSMolBase::get_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:435
['std::string'] std::string []
JSMolBase::clear_prop
in /src/rdkit/Code/MinimalLib/minilib.cpp:444
['std::string'] bool []
JSMolBase::has_coords
in /src/rdkit/Code/MinimalLib/minilib.cpp:527
[] int []
JSMolBase::get_num_bonds
in /src/rdkit/Code/MinimalLib/minilib.cpp:569
[] unsigned int []
Eigen::internal::imklfft::forward
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:150
['complex_type*', 'scalar_type*', 'MKL_LONG'] void []
Eigen::internal::imklfft::inverse
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:157
['scalar_type*', 'complex_type*', 'MKL_LONG'] void []
Eigen::internal::imklfft::forward2
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:164
['complex_type*', 'complex_type*', 'int', 'int'] void []
Eigen::internal::imklfft::inverse2
in /src/eigen/unsupported/Eigen/src/FFT/imklfft_impl.h:172
['complex_type*', 'complex_type*', 'int', 'int'] void []
evalSubExprsIfNeededCommon
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorReduction.h:666
['EvaluatorPointerType'] EIGEN_STRONG_INLINE []

Sink functions/methods found for CWE22

Target sink Reached by fuzzer Function call path Possible branch blockers
copy ['/src/rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc'] N/A
Blocker function Arguments type Return type Constants touched
testGithubIssue8
in /src/rdkit/External/INCHI-API/test.cpp:198
[] void []
testGithubIssue40
in /src/rdkit/External/INCHI-API/test.cpp:234
[] void []
testGithubIssue67
in /src/rdkit/External/INCHI-API/test.cpp:254
[] void []
testGithubIssue68
in /src/rdkit/External/INCHI-API/test.cpp:273
[] void []
testGithubIssue437
in /src/rdkit/External/INCHI-API/test.cpp:336
[] void []
testGithubIssue562
in /src/rdkit/External/INCHI-API/test.cpp:541
[] void []
testGithubIssue1572
in /src/rdkit/External/INCHI-API/test.cpp:585
[] void []
testGithub3645
in /src/rdkit/External/INCHI-API/test.cpp:827
[] void []
testGithub6172
in /src/rdkit/External/INCHI-API/test.cpp:887
[] void []
RDKit::VarianceDataForLabel::variance
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp:298
[] double []
boost::python::list_indexing_suite::get_slice
in /src/rdkit/Code/RDBoost/list_indexing_suite.hpp:67
['Container', 'index_type', 'index_type'] object []
RDKit::Dict
in /src/rdkit/Code/RDGeneral/Dict.h:36
[] class RDKIT_RDGENERAL_EXPORT []
test12SimilaritiesSparseBV
in /src/rdkit/Code/DataStructs/testDatastructs.cpp:1247
[] void []
Test
in /src/rdkit/Code/DataStructs/testDatastructs.cpp:42
['T'] void []
&SparseBitVect::operator=(constSparseBitVect&other)
in /src/rdkit/Code/DataStructs/SparseBitVect.cpp:72
['SparseBitVect'] SparseBitVect []
SparseBitVect::getOnBits
in /src/rdkit/Code/DataStructs/SparseBitVect.cpp:252
['IntVect'] void []
testUFF2
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:135
[] void []
testUFF4
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:290
[] void []
testUFF5
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:504
[] void []
testUFF6
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:629
[] void []
testUFF7
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:684
[] void []
testUFF8
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:938
[] void []
testUFFTorsionConflict
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1077
[] void []
testUFFDistanceConstraints
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1221
[] void []
testUFFCopy
in /src/rdkit/Code/ForceField/UFF/testUFFForceField.cpp:1463
[] void []
testMMFFCopy
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1670
[] void []
testTorsionAngleContribs
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/CrystalFF/testCrystalFF.cpp:30
[] void []
testUFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:208
[] void []
testUFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:360
[] void []
testSFIssue1653802
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:648
[] void []
mmffValidationSuite
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:211
['int', 'char*[]'] int []
testMMFFAllConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1403
[] void []
testMMFFTorsionConstraints
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1608
[] void []
testMMFFButaneScan
in /src/rdkit/Code/ForceField/MMFF/testMMFFForceField.cpp:1765
[] void []
testAddConformersFromTrajectory
in /src/rdkit/Code/GraphMol/Trajectory/trajectoryTest.cpp:309
[] void []
RDKit::MMFFOptimizeMolecule
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:114
['ROMol'] int []
RDKit::MMFFGetMoleculeForceField
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:153
['ROMol', 'ForceFields::PyMMFFMolProperties*'] ForceFields::PyForceField []
testIssue239
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:440
[] void []
testCalcEnergyPassedCoords
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:471
[] void []
testCalcGrad
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:512
[] void []
testSFIssue2378119
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:696
[] void []
testMMFFBuilder2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:311
[] void []
testMMFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:395
[] void []
testIssue242
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:569
[] void []
testGithub308
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:627
[] void []
runblock_mmff
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMultiThread.cpp:36
['std::vector '] void []
testMMFFMultiThread3
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:994
[] void []
testGithub6728
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:1072
[] void []
RDKit::MMFFConfsHelper
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:52
['ROMol', 'int', 'int', 'std::string', 'double', 'bool'] python::object []
testMMFFMultiThread2
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:956
[] void []
testMMFFO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:196
[] void []
testCrippenO3AConstraints
in /src/rdkit/Code/GraphMol/MolAlign/testO3AAlign.cpp:244
[] void []
testMMFFBuilder1
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/MMFF/testMMFFHelpers.cpp:146
[] void []
RDKit::DGeomHelpers::EmbeddingOps::embedPoints
in /src/rdkit/Code/GraphMol/DistGeomHelpers/Embedder.cpp:854
['RDGeom::PointPtrVect*', 'detail::EmbedArgs', 'EmbedParameters', 'int', 'TimePoint*'] bool []
RDKit::embedBoundsMatrix
in /src/rdkit/Code/DistGeom/Wrap/DistGeom.cpp:70
['python::object'] PyObject []
ForceFields::MMFF::MMFFAromCollection::MMFFAromCollection
in /src/rdkit/Code/ForceField/MMFF/Params.cpp:34
['std::vector *'] void []
RDKit::ROMol::initFromOther
in /src/rdkit/Code/GraphMol/ROMol.cpp:77
['ROMol', 'bool', 'int'] void []
testGithub336
in /src/rdkit/External/AvalonTools/test1.cpp:322
[] void []
mol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:45
[] Datum []
mol_from_smarts
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:157
[] Datum []
mol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:174
[] Datum []
qmol_from_smiles
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:191
[] Datum []
qmol_in
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:382
[] Datum []
mol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:112
[] Datum []
qmol_from_ctab
in /src/rdkit/Code/PgSQL/rdkit/rdkit_io.c:135
[] Datum []
is_valid_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:70
[] Datum []
is_valid_ctab
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:84
[] Datum []
testSFNetIssue2196817
in /src/rdkit/Code/GraphMol/molopstest.cpp:3353
[] void []
testSimpleAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:6923
[] void []
testMMFFAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:6999
[] void []
testCustomAromaticity
in /src/rdkit/Code/GraphMol/molopstest.cpp:7049
[] void []
testGithubIssue1730
in /src/rdkit/Code/GraphMol/molopstest.cpp:7080
[] void []
testGithub1622
in /src/rdkit/Code/GraphMol/molopstest.cpp:7536
[] void []
testGithubIssue3
in /src/rdkit/External/INCHI-API/test.cpp:163
[] void []
mol_murckoscaffold
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:400
[] Datum []
BuildSimpleMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:33
[] void []
CleanupMolecule
in /src/rdkit/Code/Demos/RDKit/GettingStarted/sample.cpp:205
[] void []
runMolFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:50
['std::string'] void []
runSDFile
in /src/rdkit/Code/Demos/RDKit/Basement/Minimize/MinimizeCLI.cpp:63
['std::string'] void []
test9
in /src/rdkit/Code/GraphMol/Substruct/test1.cpp:540
[] void []
testSFIssue1836576
in /src/rdkit/Code/GraphMol/molopstest.cpp:2732
[] void []
testSFIssue1894348
in /src/rdkit/Code/GraphMol/molopstest.cpp:2939
[] void []
testAromaticityEdges
in /src/rdkit/Code/GraphMol/molopstest.cpp:2985
[] void []
testSFNetIssue2313979
in /src/rdkit/Code/GraphMol/molopstest.cpp:3618
[] void []
testSanitizeNonringAromatics
in /src/rdkit/Code/GraphMol/molopstest.cpp:3664
[] void []
testSFNetIssue3525076
in /src/rdkit/Code/GraphMol/molopstest.cpp:4141
[] void []
testSFNetIssue249
in /src/rdkit/Code/GraphMol/molopstest.cpp:4677
[] void []
testGithubIssue754
in /src/rdkit/Code/GraphMol/molopstest.cpp:6762
[] void []
testGithub1605
in /src/rdkit/Code/GraphMol/molopstest.cpp:7515
[] void []
testGithub1703
in /src/rdkit/Code/GraphMol/molopstest.cpp:7659
[] void []
testGithub1614
in /src/rdkit/Code/GraphMol/molopstest.cpp:7688
[] void []
testGithub1810
in /src/rdkit/Code/GraphMol/molopstest.cpp:7896
[] void []
testIsRingFused
in /src/rdkit/Code/GraphMol/molopstest.cpp:8590
[] void []
mol_adjust_query_properties
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:435
[] Datum []
testAdjustQueryProperties
in /src/rdkit/Code/GraphMol/molopstest.cpp:5768
[] void []
RDKit::Abbreviations::Utils::parseLinkers
in /src/rdkit/Code/GraphMol/Abbreviations/Abbreviations.h:95
['std::string'] std::vector []
JSMolBase::condense_abbreviations
in /src/rdkit/Code/MinimalLib/minilib.cpp:485
['double', 'bool'] std::string []
JSMolBase::condense_abbreviations_from_defs
in /src/rdkit/Code/MinimalLib/minilib.cpp:497
['std::string', 'double', 'bool'] std::string []
mol_to_xqmol
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:475
[] Datum []
RDKit::adjustQueryPropertiesHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:880
['ROMol', 'python::object'] ROMol []
testGenericQueries
in /src/rdkit/Code/GraphMol/GenericGroups/generic_tests.cpp:836
[] void []
RDDepict::prepareTemplateForRGroups
in /src/rdkit/Code/GraphMol/Depictor/DepictUtils.cpp:542
['RDKit::RWMol'] std::unique_ptr []
test7a
in /src/rdkit/Code/GraphMol/hanoitest.cpp:971
[] void []
RDKit::ResonanceMolSupplier::assignBondsFormalCharges
in /src/rdkit/Code/GraphMol/Resonance.cpp:1831
['std::vector '] ROMol []
testAssignStereochemistryFrom3D
in /src/rdkit/Code/GraphMol/testChirality.cpp:2667
[] void []
TestAssignChiralTypesFromMolParity::TestAssignChiralTypesFromMolParity
in /src/rdkit/Code/GraphMol/testChirality.cpp:2800
['ROMol'] void []
testIssue164
in /src/rdkit/Code/GraphMol/testPickler.cpp:150
[] void []
MolOps::Hybridizations::Hybridizations(constROMol&mol)
in /src/rdkit/Code/GraphMol/MolOps.cpp:459
['ROMol'] void []
testGetMolFrags
in /src/rdkit/Code/GraphMol/molopstest.cpp:5496
[] void []
RDKit::RxnMolToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/MoleculeParser.cpp:71
['ROMol'] ChemicalReaction []
RDKit::addReactionToPNGStringHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:490
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionToPNGFileHelper
in /src/rdkit/Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp:504
['ChemicalReaction', 'python::object', 'bool', 'bool', 'bool', 'bool'] python::object []
RDKit::addReactionMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:266
['ChemicalReaction', 'std::vector >'] void []
RDKit::ChemicalReactionToCXRxnSmarts
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:157
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::ChemicalReactionToCXRxnSmiles
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp:164
['ChemicalReaction', 'SmilesWriteParams', 'std::uint32_t'] std::string []
RDKit::v1::RxnSmartsToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:114
['std::string'] ChemicalReaction []
operator""_rxnsmarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:391
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::PNGStringToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:339
['std::string'] ChemicalReaction []
RDKit::v1::PNGFileToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:344
['std::string'] ChemicalReaction []
RDKit::v1::PNGStreamToChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:334
['std::istream'] ChemicalReaction []
operator""_rxnsmiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/ChemReactions/ReactionParser.h:402
['char*', 'size_t'] std::unique_ptr []
~Tempfile()
in /src/rdkit/External/YAeHMOP/EHTTools.cpp:53
[] void []
RDKit::MolStandardize::LargestFragmentChooser::choose
in /src/rdkit/Code/GraphMol/MolStandardize/Fragment.cpp:181
['ROMol'] ROMol []
RDKit::MolStandardize::FragmentValidation::validate
in /src/rdkit/Code/GraphMol/MolStandardize/Validate.cpp:87
['ROMol', 'bool'] std::vector []
RDKit::MolStandardize::Normalizer::normalize
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:156
['ROMol'] ROMol []
RDKit::MolHash::SplitMolecule
in /src/rdkit/Code/GraphMol/MolHash/normalize.cpp:53
['RWMol*', 'std::vector '] void []
testFragmentOnSomeBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1815
[] void []
RDKit::deleteSubstructs
in /src/rdkit/Code/GraphMol/ChemTransforms/ChemTransforms.cpp:103
['ROMol', 'ROMol', 'bool', 'bool'] ROMol []
maccs_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:327
[] Datum []
testMACCS
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2301
[] void []
testGitHubIssue195
in /src/rdkit/Code/GraphMol/Fingerprints/test1.cpp:2845
[] void []
test_fingerprints
in /src/rdkit/Code/MinimalLib/cffi_test.c:648
[] void []
test_partial_sanitization
in /src/rdkit/Code/MinimalLib/cffi_test.c:2151
[] void []
JSMolBase::get_maccs_fp
in /src/rdkit/Code/MinimalLib/minilib.cpp:284
[] std::string []
get_maccs_fp_as_uint8array
in /src/rdkit/Code/MinimalLib/jswrapper.cpp:335
['JSMolBase'] emscripten::val []
RDKit::MolFragmentToCXSmiles
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesWrite.cpp:1026
['ROMol', 'SmilesWriteParams', 'std::vector ', 'std::vector *', 'std::vector *', 'std::vector *'] std::string []
computeNMMolHash
in /src/rdkit/Code/PgSQL/rdkit/adapter.cpp:2124
['CROMol', 'char*'] char []
MolHashHelper
in /src/rdkit/Code/GraphMol/MolHash/Wrap/rdMolHash.cpp:20
['ROMol', 'MolHash::HashFunction', 'bool', 'unsigned'] std::string []
RDMolecule::GetSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:38
['char**'] NS_IMETHODIMP []
RDKit::pickCanonical
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.h:394
['Iterable'] ROMol []
RDKit::MolToText
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupUtils.cpp:140
['ROMol'] std::string []
RDKit::addFingerprintToRGroupData
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp:49
['RGroupData*'] void []
RDKit::MolToRandomSmilesHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:549
['ROMol', 'unsigned int', 'unsigned int', 'bool', 'bool', 'bool', 'bool'] python::list []
fragmentMolHelper
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:20
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper2
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:49
['RDKit::ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'std::string', 'bool'] python::tuple []
fragmentMolHelper3
in /src/rdkit/Code/GraphMol/MMPA/Wrap/rdMMPA.cpp:79
['RDKit::ROMol', 'python::object', 'unsigned int', 'unsigned int', 'bool'] python::tuple []
testCarboxylicAcids
in /src/rdkit/Code/GraphMol/StructChecker/testStructChecker.cpp:801
[] void []
RDKit::Add2DCoordsToMol
in /src/rdkit/Code/GraphMol/Depictor/Basement/Depictor.cpp:35
['ROMol', 'bool'] int []
testEEM2
in /src/rdkit/Code/GraphMol/Descriptors/testEEM.cpp:109
[] void []
testSeq
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:36
['char*'] void []
testHELM
in /src/rdkit/Code/GraphMol/FileParsers/testSequence.cpp:45
['char*'] void []
RDKit::addMoleculeMetadata
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DCairo.cpp:240
['ROMol', 'int', 'std::vector >', 'unsigned'] void []
testOneAtropisomersCanon
in /src/rdkit/Code/GraphMol/SmilesParse/cxsmiles_test.cpp:854
['SmilesTest*'] void []
RDKit::canonicalizeStereoGroupsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:907
['ROMol', 'RDKit::StereoGroupAbsOptions', 'unsigned int'] ROMol []
RDKit::addMolToPNGStringHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:608
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::addMolToPNGFileHelper
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:596
['ROMol', 'python::object', 'bool', 'bool', 'bool'] python::object []
RDKit::GetMolFrags
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:617
['ROMol', 'bool', 'bool'] python::tuple []
largestFragmentOnly
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:40
['RDKit::RascalMCES::RascalResult'] void []
RDKit::RascalMCES::RascalResult::trimSmallFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:148
['unsigned int'] void []
RDKit::RascalMCES::RascalResult::applyMaxFragSep
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:386
[] void []
RDKit::RascalMCES::RascalResult::getLargestFragSize
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:658
[] unsigned int []
RDKit::RascalMCES::RascalResult::getNumFrags
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:616
[] int []
RDKit::rascalClusterWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:126
['python::object', 'python::object'] python::list []
RDKit::findMCESWrapper
in /src/rdkit/Code/GraphMol/RascalMCES/Wrap/rdRascalMCES.cpp:82
['ROMol', 'ROMol', 'python::object'] python::list []
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::verifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceRascalSearcher.cpp:180
['ROMol'] bool []
RDKit::StructureCheck::StripSmallFragments
in /src/rdkit/Code/GraphMol/StructChecker/StripSmallFragments.cpp:39
['RWMol', 'bool'] bool []
testValidRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:1781
[] void []
RDDepict::CoordinateTemplates::setRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:85
['std::string'] void []
RDDepict::CoordinateTemplates::addRingSystemTemplates
in /src/rdkit/Code/GraphMol/Depictor/Templates.cpp:96
['std::string'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::search
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:53
[] SearchResults []
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::extraSearchSetup
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSubstructureSearcher.cpp:216
['std::vector >>'] void []
RDKit::SynthonSpaceSearch::SynthonSet::makeSynthonSearchMols
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:266
[] void []
RDKit::SynthonSpaceSearch::Synthon::setSearchMol
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/Synthon.cpp:111
['std::unique_ptr '] void []
RDKit::MolEnumerator::LinkNodeOp::initFromMol
in /src/rdkit/Code/GraphMol/MolEnumerator/LinkNode.cpp:32
[] void []
testFragmentation
in /src/rdkit/Code/GraphMol/FileParsers/file_parsers_catch.cpp:7156
['FragTest'] void []
test_get_mol_frags
in /src/rdkit/Code/MinimalLib/cffi_test.c:1339
[] void []
JSMolBase::get_frags
in /src/rdkit/Code/MinimalLib/minilib.cpp:550
['std::string'] std::pair []
testMolFragsWithQuery
in /src/rdkit/Code/GraphMol/molopstest.cpp:5191
[] void []
RDKit::splitMolByPDBResidues
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:209
['ROMol', 'python::object', 'bool'] python::dict []
RDKit::splitMolByPDBChainId
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:233
['ROMol', 'python::object', 'bool'] python::dict []
RunTests
in /src/rdkit/Code/GraphMol/FileParsers/test1.cpp:5425
[] void []
testMisc
in /src/rdkit/Code/GraphMol/test1.cpp:431
[] void []
testDegree
in /src/rdkit/Code/GraphMol/test1.cpp:513
[] void []
testIssue2381580
in /src/rdkit/Code/GraphMol/test1.cpp:624
[] void []
testIssue2840217
in /src/rdkit/Code/GraphMol/test1.cpp:761
[] void []
testGithub1843
in /src/rdkit/Code/GraphMol/test1.cpp:1592
[] void []
testSMILES
in /src/rdkit/Code/GraphMol/memtest1.cpp:38
[] void []
testMol
in /src/rdkit/Code/GraphMol/memtest1.cpp:69
[] void []
RDKit::v2::MarvinParser::MarvinCMLReader::parseReaction
in /src/rdkit/Code/GraphMol/MarvinParse/MarvinParser.cpp:92
['boost::property_tree::ptree', 'boost::property_tree::ptree'] std::unique_ptr []
RDKit::RxnOps::sanitizeRxnAsMols
in /src/rdkit/Code/GraphMol/ChemReactions/SanitizeRxn.cpp:415
['ChemicalReaction', 'unsigned int'] void []
test4MultipleProducts
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:351
[] void []
test15Issue1882749
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1484
[] void []
test17Issue1920627
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:1712
[] void []
test19Issue2050085
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2113
[] void []
test20BondQueriesInProduct
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2155
[] void []
test21Issue2540021
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2245
[] void []
test22DotsToRemoveBonds
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2319
[] void []
test23Pickling
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2366
[] void []
test28RxnDepictor
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:2887
[] void []
test41Github233
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:3999
[] void []
test49ParensInProducts2
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:4759
[] void []
test54RedundantProductMappingNumbersAndRSChirality
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5094
[] void []
test55RedundantProductMappingNumbersAndEZStereochemistry
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:5376
[] void []
testDblBondCrash
in /src/rdkit/Code/GraphMol/ChemReactions/testReaction.cpp:7317
[] void []
RDKit::removeNonmatchingReagents
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:114
['ChemicalReaction', 'BBS', 'EnumerationParams'] BBS []
testChargedAromatics
in /src/rdkit/Code/GraphMol/MolStandardize/testCharge.cpp:221
[] void []
RDKit::MolStandardize::Operations::prepareForValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:149
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Operations::prepareForStandardization
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:268
['RWMOL_SPTR', 'PipelineResult'] RWMOL_SPTR []
RDKit::MolStandardize::Normalizer::normalizeInPlace
in /src/rdkit/Code/GraphMol/MolStandardize/Normalize.cpp:96
['RWMol'] void []
testEnumerateTautomerSmiles
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:614
[] void []
testMetalDisconnector
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:113
[] void []
testMetalDisconnectorLigandExpo
in /src/rdkit/Code/GraphMol/MolStandardize/test1.cpp:625
[] void []
RDKit::MolStandardize::TautomerEnumerator::enumerate
in /src/rdkit/Code/GraphMol/MolStandardize/Tautomer.cpp:247
['ROMol'] TautomerEnumeratorResult []
testMurckoDecomp
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1062
[] void []
testFragmentOnBRICSBonds
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1662
[] void []
testGithubIssue429
in /src/rdkit/Code/GraphMol/ChemTransforms/testChemTransforms.cpp:1877
[] void []
RDKit::RCore::extractCoreFromMolMatch
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupCore.cpp:67
['ROMol', 'MatchVectType', 'RGroupDecompositionParameters'] RWMOL_SPTR []
testForceTransAmides
in /src/rdkit/Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp:2270
[] void []
testGithub983
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:1942
[] void []
test10DrawSecondMol
in /src/rdkit/Code/GraphMol/MolDraw2D/test1.cpp:2278
[] void []
inorganicSanitize
in /src/rdkit/Code/GraphMol/SmilesParse/nontetrahedral_tests.cpp:27
['RDKit::RWMol'] void []
testSmiles1
in /src/rdkit/Code/GraphMol/testChirality.cpp:336
[] void []
testChiralityCleanup
in /src/rdkit/Code/GraphMol/testChirality.cpp:727
[] void []
testGithub608
in /src/rdkit/Code/GraphMol/test1.cpp:1318
[] void []
testGithub6370
in /src/rdkit/Code/GraphMol/test1.cpp:1699
[] void []
RDMIF::HBond::HBond
in /src/rdkit/Code/GraphMol/MolInteractionFields/MIFDescriptors.cpp:614
['RDKit::ROMol', 'int', 'std::string', 'bool', 'double'] void []
testIssue256
in /src/rdkit/Code/GraphMol/SmilesParse/test.cpp:1563
[] void []
fmcs_smiles
in /src/rdkit/Code/PgSQL/rdkit/mol_op.c:503
[] Datum []
RDKitImpl::MolFromSmiles
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDKitImpl.cpp:25
['char*', 'IRDMolecule**'] NS_IMETHODIMP []
smilesToBlob
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:146
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
test10
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1188
[] void []
test12
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1268
[] void []
testIssue277
in /src/rdkit/Code/GraphMol/SLNParse/test.cpp:1712
[] void []
RDKitSV::RDKitSVMainWindow::RDKitSVMainWindow
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:51
['int', 'char**'] void []
RDKitSV::RDKitSVMainWindow::slot_read_mols
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:484
[] void []
operator""_smiles(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:237
['char*', 'size_t'] std::unique_ptr []
testKappa2
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1390
[] void []
testKappa3
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1443
[] void []
RDKit::v2::FileParsers::TDTMolSupplier::next
in /src/rdkit/Code/GraphMol/FileParsers/TDTMolSupplier.cpp:263
[] std::unique_ptr []
RDKit::sanitizeMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:403
['ROMol', 'boost::uint64_t', 'bool'] MolOps::SanitizeFlags []
RDKit::RascalMCES::RascalResult::getMcesMol
in /src/rdkit/Code/GraphMol/RascalMCES/RascalResult.cpp:678
[] std::shared_ptr []
testUFFBatch
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:575
[] void []
testUFFBuilderSpecialCases
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp:623
[] void []
RDKit::SanitizeMMFFMol
in /src/rdkit/Code/GraphMol/ForceFieldHelpers/Wrap/rdForceFields.cpp:133
['ROMol'] unsigned int []
RDKit::ScaffoldNetwork::createScaffoldNetwork
in /src/rdkit/Code/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h:140
['T', 'ScaffoldNetworkParams'] ScaffoldNetwork []
testGitHubIssue92
in /src/rdkit/Code/GraphMol/Descriptors/test.cpp:1655
[] void []
RDKit::SynthonSpaceSearch::SynthonSet::enumerateToStream
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:192
['std::ostream'] void []
RDKit::SynthonSpaceSearch::SynthonSet::buildAddAndSubtractFPs
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:444
['FingerprintGenerator ', 'unsigned int'] void []
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::buildAndVerifyHit
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.cpp:84
['SynthonSpaceHitSet*', 'std::vector '] std::unique_ptr []
RDKit::SynthonSpaceSearch::buildSampleMolecules
in /src/rdkit/Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp:221
['std::vector >>', 'size_t', 'SynthonSet'] std::vector > []
RDKit::determineBonds
in /src/rdkit/Code/GraphMol/DetermineBonds/DetermineBonds.cpp:495
['RWMol', 'bool', 'int', 'double', 'bool', 'bool', 'bool', 'bool', 'size_t'] void []
testSDMemoryCorruption
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:496
[] void []
MolAtropTest::RunTests
in /src/rdkit/Code/GraphMol/FileParsers/testAtropisomers.cpp:336
[] void []
RDKit::v2::FileParsers::build_mol
in /src/rdkit/Code/GraphMol/FileParsers/MaeMolSupplier.cpp:452
['RWMol', 'mae::Block', 'bool', 'bool'] void []
RDKit::ParseV3000RxnBlock
in /src/rdkit/Code/GraphMol/ChemReactions/MDLParser.cpp:177
['std::istream', 'unsigned int', 'MolFileParserParams', 'std::unique_ptr '] void []
RDKit::v2::FileParsers::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:1303
['std::string', 'MolFileParserParams', 'MolFromSCSRParams'] std::unique_ptr []
RDKit::MolFromSCSRFile
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:200
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::MolFromSCSRBlock
in /src/rdkit/Code/GraphMol/Wrap/rdmolfiles.cpp:174
['std::string', 'bool', 'bool', 'python::object'] RDKit::ROMol []
RDKit::v2::FileParsers::MolFromSCSRMolConverter::convert
in /src/rdkit/Code/GraphMol/FileParsers/SCSRMolFileParser.cpp:770
[] std::unique_ptr []
RDKit::MolStandardize::Operations::parse
in /src/rdkit/Code/GraphMol/MolStandardize/Pipeline.cpp:95
['std::string', 'PipelineResult', 'PipelineOptions'] RWMOL_SPTR []
testMolFileGithub8265
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:1633
[] void []
RDKit::v1::MolBlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:157
['std::string'] RWMol []
operator""_ctab(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:492
['char*', 'size_t'] std::unique_ptr []
testIssue3525000
in /src/rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp:550
[] void []
testConstrainedCoords
in /src/rdkit/Code/GraphMol/Depictor/testDepictor.cpp:836
[] void []
testPBFEdges
in /src/rdkit/Code/GraphMol/Descriptors/testPBF.cpp:56
[] void []
RDKit::v2::FileParsers::MultithreadedSDMolSupplier::processMoleculeRecord
in /src/rdkit/Code/GraphMol/FileParsers/MultithreadedSDMolSupplier.cpp:246
['std::string', 'unsigned int'] RWMol []
RDKit::v1::Mol2BlockToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:355
['std::string'] RWMol []
operator""_mol2(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:501
['char*', 'size_t'] std::unique_ptr []
RDKit::v1::Mol2FileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:303
['std::string'] RWMol []
testIssue114
in /src/rdkit/Code/GraphMol/FileParsers/testMol2ToMol.cpp:312
['std::string'] void []
RDKit::v1::TPLDataStreamToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:224
['std::istream*', 'unsigned int'] RWMol []
RDKit::v1::TPLFileToMol
in /src/rdkit/Code/GraphMol/FileParsers/FileParsers.h:248
['std::string'] RWMol []
RDKit::parsePdbBlock
in /src/rdkit/Code/GraphMol/FileParsers/PDBParser.cpp:549
['char*', 'bool', 'bool', 'unsigned int', 'bool'] std::unique_ptr []
RDKit::DeprotectWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:18
['ROMol', 'python::object'] boost::shared_ptr []
RDKit::DeprotectInPlaceWrap
in /src/rdkit/Code/GraphMol/Deprotect/Wrap/DeprotectWrap.cpp:29
['ROMol', 'python::object'] bool []
RDKit::setAromaticityMol
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:451
['ROMol', 'MolOps::AromaticityModel'] void []
JSMolBase::convert_to_aromatic_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:364
[] void []
JSMolBase::get_aromatic_form
in /src/rdkit/Code/MinimalLib/minilib.cpp:369
[] std::string []
RDKit::RWMol::insertMol
in /src/rdkit/Code/GraphMol/RWMol.cpp:144
['ROMol'] void []
FindRings::findRingConnectingAtoms
in /src/rdkit/Code/GraphMol/FindRings.cpp:792
['ROMol', 'Bond*', 'VECT_INT_VECT', 'RINGINVAR_SET', 'boost::dynamic_bitset<>', 'boost::dynamic_bitset<>'] bool []
RDKit::detectChemistryProblemsHelper
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:897
['ROMol', 'unsigned int'] python::tuple []
testBondDirRemoval
in /src/rdkit/Code/GraphMol/testChirality.cpp:1653
[] void []
RDKit::molToSmarts
in /src/rdkit/Code/GraphMol/SmilesParse/SmartsWrite.cpp:827
['ROMol', 'SmilesWriteParams', 'std::vector ', 'boost::dynamic_bitset<>*'] std::string []
RDKit::SmartsMatcher::getMatches
in /src/rdkit/Code/GraphMol/FilterCatalog/FilterMatchers.cpp:86
['ROMol', 'std::vector '] bool []
RDKit::SetOffPatterns
in /src/rdkit/Code/GraphMol/FilterCatalog/Wrap/FilterCatalog.cpp:65
['ExclusionList', 'boost::python::object'] void []
RDKit::ChemicalReaction
in /src/rdkit/Code/GraphMol/ChemReactions/Reaction.h:151
['ChemicalReaction'] void []
&operator=(constChemicalReaction&other)
in /src/rdkit/Code/GraphMol/ChemReactions/Reaction.h:152
['ChemicalReaction'] ChemicalReaction []
RDKit::EnumerateLibraryBase::resetState
in /src/rdkit/Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp:81
[] void []
getMolVSValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Validate.cpp:46
['python::object'] MolStandardize::MolVSValidation []
getAllowedAtomsValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Validate.cpp:62
['python::object'] MolStandardize::AllowedAtomsValidation []
getDisallowedAtomsValidation
in /src/rdkit/Code/GraphMol/MolStandardize/Wrap/Validate.cpp:75
['python::object'] MolStandardize::DisallowedAtomsValidation []
layered_fp
in /src/rdkit/Code/PgSQL/rdkit/bfp_op.c:219
[] Datum []
RDKit::wrapLayeredFingerprint
in /src/rdkit/Code/GraphMol/Wrap/MolOps.cpp:621
['ROMol', 'unsigned int', 'unsigned int', 'unsigned int', 'unsigned int', 'python::list', 'ExplicitBitVect*', 'bool', 'python::object'] ExplicitBitVect []
RDKit::MorganFingerprint::MorganEnvGenerator ::getEnvironments
in /src/rdkit/Code/GraphMol/Fingerprints/MorganGenerator.cpp:177
['ROMol', 'FingerprintArguments*', 'std::vector *', 'std::vector *', 'std::vector *'] std::vector *> []
RDKit::RDKitFP::RDKitFPEnvGenerator ::getEnvironments
in /src/rdkit/Code/GraphMol/Fingerprints/RDKitFPGenerator.cpp:132
['ROMol', 'FingerprintArguments*', 'std::vector *', 'std::vector *'] std::vector *> []
RDKit::RGroupData::add
in /src/rdkit/Code/GraphMol/RGroupDecomposition/RGroupData.cpp:71
['ROMOL_SPTR', 'std::vector '] void []
RDKit::getDashString
in /src/rdkit/Code/GraphMol/MolDraw2D/MolDraw2DSVG.cpp:216
['DashPattern'] std::string []
testHasValenceViolation
in /src/rdkit/Code/GraphMol/test1.cpp:1605
[] void []
RDMolecule::GetSmartsMatchCount
in /src/rdkit/Code/Demos/RDKit/Basement/xpcom/RDMolImpl.cpp:47
['char*', 'PRUint32*'] NS_IMETHODIMP []
molHasSubstruct
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:166
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
molSubstructCount
in /src/rdkit/Code/Demos/sqlite/rdk_funcs.cpp:200
['sqlite3_context*', 'int', 'sqlite3_value**'] void []
RDKit::MorganFingerprints::ss_matcher::ss_matcher
in /src/rdkit/Code/GraphMol/Fingerprints/FingerprintUtil.cpp:196
['std::string'] void []
RDKitSV::RDKitSVMainWindow::slot_match_smarts
in /src/rdkit/Code/GraphMol/MolDraw2D/Qt/Demo/RDKitSVMainWindow.cc:517
[] void []
RDKit::ss_matcher::ss_matcher
in /src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp:136
['std::string'] void []
operator""_smarts(constchar*text, size_tlen)
in /src/rdkit/Code/GraphMol/SmilesParse/SmilesParse.h:246
['char*', 'size_t'] std::unique_ptr []
check_smarts_ok
in /src/rdkit/Code/GraphMol/RascalMCES/LONG_TEST_mces_catch.cpp:31
['RDKit::ROMol', 'RDKit::ROMol', 'RascalResult'] void []
testGithub8201
in /src/rdkit/Code/GraphMol/ReducedGraphs/test1.cpp:191
[] void []
GetErGFingerprintHelper
in /src/rdkit/Code/GraphMol/ReducedGraphs/Wrap/rdReducedGraphs.cpp:55
['RDKit::ROMol', 'python::object', 'double', 'int', 'int'] PyObject []
GenerateErGFingerprintForReducedGraphHelper
in /src/rdkit/Code/GraphMol/ReducedGraphs/Wrap/rdReducedGraphs.cpp:37
['RDKit::ROMol', 'python::object', 'double', 'int', 'int'] PyObject []
showFeatTree
in /src/rdkit/Code/GraphMol/Basement/FeatTrees/testFeatTrees.cpp:25
['FeatTreeGraph'] void []
testCoulombMat1
in /src/rdkit/Code/GraphMol/Descriptors/testCoulombMat.cpp:40
[] void []
testMORSE
in /src/rdkit/Code/GraphMol/Descriptors/testMORSE.cpp:23
[] void []
testMORSEcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:96
[] void []
calcMORSEs
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:178
['RDKit::ROMol', 'int', 'std::string'] python::list []
testRDFcustom
in /src/rdkit/Code/GraphMol/Descriptors/testRDFcustom.cpp:30
[] void []
testRDF
in /src/rdkit/Code/GraphMol/Descriptors/testRDF.cpp:23
[] void []
calcRDFs
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:167
['RDKit::ROMol', 'int', 'std::string'] python::list []
CalcSlogPVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:776
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcSMRVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:797
['RDKit::ROMol', 'python::object', 'bool'] python::list []
CalcPEOEVSA
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:818
['RDKit::ROMol', 'python::object', 'bool'] python::list []
RDKit::calcMoments
in /src/rdkit/Code/GraphMol/Descriptors/USRDescriptor.cpp:96
['std::vector ', 'std::vector ', 'int'] void []
GetUSRCAT
in /src/rdkit/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:735
['RDKit::ROMol', 'python::object', 'int'] python::list []
RDKit::v2::FileParsers::SDMolSupplier::setStreamIndices
in /src/rdkit/Code/GraphMol/FileParsers/SDMolSupplier.cpp:267
['std::vector '] void []
RDKit::ParseMolBlockProperties
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:1905
['std::istream*', 'unsigned int', 'RWMol*', 'bool'] bool []
RDKit::ParseV3000AtomBlock
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:2519
['std::istream*', 'unsigned int', 'unsigned int', 'RWMol*', 'Conformer*', 'bool', 'bool'] void []
RDKit::ParseV3000BondBlock
in /src/rdkit/Code/GraphMol/FileParsers/MolFileParser.cpp:2650
['std::istream*', 'unsigned int', 'unsigned int', 'RWMol*', 'bool'] void []
stable_norm
in /src/eigen/test/stable_norm.cpp:18
['MatrixType'] void []
test_empty_slice
in /src/eigen/unsupported/test/cxx11_tensor_morphing.cpp:472
[] void []
&operator<<(std::ostream&os,constTensorWithFormat &wf)
in /src/eigen/unsupported/Eigen/CXX11/src/Tensor/TensorIO.h:146
['std::ostream', 'TensorWithFormat '] std::ostream []
write [] Path 1
Path 2
N/A