Fuzz introspector: rdkit/Code/Fuzz/smiles_string_to_mol_fuzzer.cc
For issues and ideas: https://github.com/ossf/fuzz-introspector/issues

Fuzz blockers

The following nodes represent call sites where fuzz blockers occur.

Amount of callsites blocked Calltree index Parent function Callsite Largest blocked function
7227 0 EP call site: {node_id} RDKit::v1::SmilesToMol

Fuzzer calltree

0 LLVMFuzzerTestOneInput [function] [call site] 00000
1 FuzzedDataProvider::ConsumeRemainingBytesAsString [function] [call site] 00001
2 FuzzedDataProvider::ConsumeBytesAsString [function] [call site] 00002
3 std::min [function] [call site] 00003
3 FuzzedDataProvider::Advance [function] [call site] 00004
4 abort [function] [call site] 00005
1 RDKit::v1::SmilesToMol [function] [call site] 00006
2 RDKit::v2::SmilesParse::MolFromSmiles [function] [call site] 00007
3 RDKit::v2::SmilesParse::preprocessSmiles [function] [call site] 00008
4 std::string::substr [function] [call site] 00009
4 boost::trim_copy [function] [call site] 00010
4 std::string::substr [function] [call site] 00011
4 size [function] [call site] 00012
4 std::string::substr [function] [call site] 00013
4 boost::trim_copy [function] [call site] 00014
4 std::string::substr [function] [call site] 00015
4 size [function] [call site] 00016
4 std::string::empty [function] [call site] 00017
4 RDPickers::empty [function] [call site] 00018
4 std::string::find [function] [call site] 00019
4 boost::replace_all [function] [call site] 00020
3 RDKit::v2::SmilesParse::toMol [function] [call site] 00021
4 std::string::empty [function] [call site] 00022
4 std::make_unique<RWMol> [function] [call site] 00023
4 func [function] [call site] 00024
4 std::vector::empty [function] [call site] 00025
4 std::unique_ptr::reset [function] [call site] 00026
4 SmilesParseOps::CloseMolRings [function] [call site] 00027
5 PRECONDITION [function] [call site] 00028
5 RWMol*::getAtomBookmarks [function] [call site] 00029
5 RWMol*::getAtomBookmarks [function] [call site] 00030
5 SmilesParseOps::couldBeRingClosure [function] [call site] 00031
5 DemoContainer::begin [function] [call site] 00032
6 DemoContainer::begin [function] [call site] 00033
7 DemoContainer::begin [function] [call site] 00034
5 boost::python::list_indexing_suite::append [function] [call site] 00035
6 push_back [function] [call site] 00036
5 SmilesParseOps::ReportParseError [function] [call site] 00037
6 PRECONDITION [function] [call site] 00038
6 BOOST_LOG [function] [call site] 00039
6 SmilesParseException [function] [call site] 00040
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00041
5 RDKit::grab_str [function] [call site] 00042
6 std::string [function] [call site] 00043
5 SmilesParseOps::ReportParseError [function] [call site] 00044
5 std::string::c_str [function] [call site] 00045
5 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 00046
6 const_cast<Bond [call site] 00047
6 static_cast<const [call site] 00048
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00049
5 getIdx [function] [call site] 00050
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00051
5 getIdx [function] [call site] 00052
5 RDKit::grab_str [function] [call site] 00053
5 SmilesParseOps::ReportParseError [function] [call site] 00054
5 std::string::c_str [function] [call site] 00055
5 CHECK_INVARIANT [function] [call site] 00056
5 RWMol*::hasBondBookmark [function] [call site] 00057
5 RWMol*::getAllBondsWithBookmark [function] [call site] 00058
5 DemoContainer::begin [function] [call site] 00059
6 DemoContainer::begin [function] [call site] 00060
5 CHECK_INVARIANT [function] [call site] 00061
5 size [function] [call site] 00062
5 RDKit::ROMol::clearBondBookmark [function] [call site] 00063
6 erase [function] [call site] 00064
5 RDKit::ROMol::clearBondBookmark [function] [call site] 00065
5 CHECK_INVARIANT [function] [call site] 00066
5 Bond*::getBeginAtomIdx [function] [call site] 00067
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00068
5 CHECK_INVARIANT [function] [call site] 00069
5 Bond*::getBeginAtomIdx [function] [call site] 00070
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00071
5 RDKit::RDProps::hasProp [function] [call site] 00072
6 hasVal [function] [call site] 00073
5 RDKit::RDProps::setProp [function] [call site] 00074
6 RDKit::RDProps::getPropIfPresent [function] [call site] 00075
7 getValIfPresent [function] [call site] 00076
6 std::find [function] [call site] 00077
6 DemoContainer::begin [function] [call site] 00078
7 DemoContainer::begin [function] [call site] 00079
6 boost::python::list_indexing_suite::append [function] [call site] 00080
7 push_back [function] [call site] 00081
6 boost::python::list_indexing_suite::append [function] [call site] 00082
6 RDKit::FMCS::push_back [function] [call site] 00083
7 RDKit::FMCS::push_back [function] [call site] 00084
8 RDKit::FMCS::push_back [function] [call site] 00085
8 back [function] [call site] 00086
7 back [function] [call site] 00087
6 setVal [function] [call site] 00088
6 setVal [function] [call site] 00089
5 RDKit::RDProps::getProp [function] [call site] 00090
6 getVal [function] [call site] 00091
5 RDKit::RDProps::hasProp [function] [call site] 00092
5 RDKit::SubstanceGroup::getBondType [function] [call site] 00093
6 PRECONDITION [function] [call site] 00094
6 std::find [function] [call site] 00095
6 begin [function] [call site] 00096
6 end [function] [call site] 00097
6 end [function] [call site] 00098
6 getBondWithIdx [function] [call site] 00099
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00100
6 SubstanceGroupException [function] [call site] 00101
6 std::ostringstream::str [function] [call site] 00102
5 RDKit::Bond::setBeginAtomIdx [function] [call site] 00103
6 URANGE_CHECK [function] [call site] 00104
6 getOwningMol [function] [call site] 00105
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00106
5 RDKit::Bond::setEndAtomIdx [function] [call site] 00107
6 URANGE_CHECK [function] [call site] 00108
6 getOwningMol [function] [call site] 00109
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00110
5 RDKit::QueryBond::setBondType [function] [call site] 00111
6 makeBondOrderEqualsQuery [function] [call site] 00112
5 RDKit::SubstanceGroup::getBondType [function] [call site] 00113
5 RDKit::Bond::setEndAtomIdx [function] [call site] 00114
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00115
5 RDKit::QueryBond::setBondType [function] [call site] 00116
5 RDKit::Bond::setEndAtomIdx [function] [call site] 00117
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00118
5 SmilesParseOps::swapBondDirIfNeeded [function] [call site] 00119
6 PRECONDITION [function] [call site] 00120
6 PRECONDITION [function] [call site] 00121
6 RDKit::Atropisomers::getBondDir [function] [call site] 00122
7 RDKit::Atropisomers::getBondDir [function] [call site] 00123
8 RDKit::Atropisomers::getBondDir [function] [call site] 00124
8 size [function] [call site] 00125
8 RDKit::Atropisomers::getBondDir [function] [call site] 00126
8 BOOST_LOG [function] [call site] 00127
8 Bond*::getBeginAtomIdx [function] [call site] 00128
8 Bond*::getEndAtomIdx [function] [call site] 00129
7 size [function] [call site] 00130
7 RDKit::Atropisomers::getBondDir [function] [call site] 00131
7 BOOST_LOG [function] [call site] 00132
7 Bond*::getBeginAtomIdx [function] [call site] 00133
7 Bond*::getEndAtomIdx [function] [call site] 00134
6 RDKit::Atropisomers::getBondDir [function] [call site] 00135
6 RDKit::QueryBond::setBondDir [function] [call site] 00136
7 makeBondDirEqualsQuery [function] [call site] 00137
6 RDKit::Atropisomers::getBondDir [function] [call site] 00138
6 RDKit::Bond::getBeginAtom [function] [call site] 00139
7 PRECONDITION [function] [call site] 00140
7 getAtomWithIdx [function] [call site] 00141
6 RDKit::Bond::getBeginAtom [function] [call site] 00142
6 RDKit::Atropisomers::getBondDir [function] [call site] 00143
6 RDKit::QueryBond::setBondDir [function] [call site] 00144
6 RDKit::QueryBond::setBondDir [function] [call site] 00145
5 RDKit::SubstanceGroup::getBondType [function] [call site] 00146
5 RDKit::Bond::setBeginAtomIdx [function] [call site] 00147
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00148
5 RDKit::Bond::setEndAtomIdx [function] [call site] 00149
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00150
5 RDKit::QueryBond::setBondType [function] [call site] 00151
5 RDKit::SubstanceGroup::getBondType [function] [call site] 00152
5 RDKit::Bond::setEndAtomIdx [function] [call site] 00153
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00154
5 RDKit::QueryBond::setBondType [function] [call site] 00155
5 RDKit::Bond::setEndAtomIdx [function] [call site] 00156
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00157
5 SmilesParseOps::swapBondDirIfNeeded [function] [call site] 00158
5 RDKit::SubstanceGroup::getBondType [function] [call site] 00159
5 RDKit::ROMol::hasQuery [function] [call site] 00160
6 atoms [function] [call site] 00161
6 RDKit::ROMol::hasQuery [function] [call site] 00162
7 atoms [function] [call site] 00163
7 RDKit::ROMol::hasQuery [function] [call site] 00164
7 bonds [function] [call site] 00165
7 RDKit::ROMol::hasQuery [function] [call site] 00166
6 bonds [function] [call site] 00167
6 RDKit::ROMol::hasQuery [function] [call site] 00168
5 SmilesParseOps::GetUnspecifiedBondType [function] [call site] 00169
6 PRECONDITION [function] [call site] 00170
6 PRECONDITION [function] [call site] 00171
6 PRECONDITION [function] [call site] 00172
6 Atom*::getIsAromatic [function] [call site] 00173
6 Atom*::getIsAromatic [function] [call site] 00174
5 RDKit::QueryBond::setBondType [function] [call site] 00175
5 RDKit::Conformer::setOwningMol [function] [call site] 00176
6 PRECONDITION [function] [call site] 00177
5 RDKit::SubstanceGroup::getBondType [function] [call site] 00178
5 Bond*::setIsAromatic [function] [call site] 00179
5 RDKit::ROMol::addBond [function] [call site] 00180
6 PRECONDITION [function] [call site] 00181
6 PRECONDITION [function] [call site] 00182
6 Bond*::hasOwningMol [function] [call site] 00183
6 Bond*::getOwningMol [function] [call site] 00184
6 URANGE_CHECK [function] [call site] 00185
6 Bond*::getBeginAtomIdx [function] [call site] 00186
6 RDKit::ROMol::getNumAtoms [function] [call site] 00187
7 atoms [function] [call site] 00188
7 getTotalNumHs [function] [call site] 00189
6 URANGE_CHECK [function] [call site] 00190
6 Bond*::getEndAtomIdx [function] [call site] 00191
6 RDKit::ROMol::getNumAtoms [function] [call site] 00192
6 PRECONDITION [function] [call site] 00193
6 Bond*::getBeginAtomIdx [function] [call site] 00194
6 Bond*::getEndAtomIdx [function] [call site] 00195
6 PRECONDITION [function] [call site] 00196
6 RDKit::Chirality::detail::pickBondToWedge [function] [call site] 00197
7 ROMol::getRingInfo [function] [call site] 00198
7 RDKit::MolOps::findSSSR [function] [call site] 00199
8 RDKit::MolOps::findSSSR [function] [call site] 00200
8 RDKit::MolOps::findSSSR [function] [call site] 00201
7 ROMol::atomBonds [function] [call site] 00202
7 getBondType [function] [call site] 00203
7 std::map<int, [call site] 00204
7 std::map<int, [call site] 00205
7 getOtherAtom [function] [call site] 00206
7 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 00207
8 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 00208
9 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 00209
7 std::vector::emplace_back [function] [call site] 00210
7 ROMol::getRingInfo [function] [call site] 00211
7 ROMol::getRingInfo [function] [call site] 00212
7 RDKit::RDProps::hasProp [function] [call site] 00213
8 hasVal [function] [call site] 00214
7 std::vector::emplace_back [function] [call site] 00215
7 std::vector::empty [function] [call site] 00216
7 std::min_element [function] [call site] 00217
7 std::vector::begin [function] [call site] 00218
7 std::vector::end [function] [call site] 00219
6 Bond*::getBeginAtomIdx [function] [call site] 00220
6 Bond*::getEndAtomIdx [function] [call site] 00221
6 RDKit::QueryBond::copy [function] [call site] 00222
7 RDKit::QueryBond::QueryBond [function] [call site] 00223
8 makeBondOrderEqualsQuery [function] [call site] 00224
8 makeBondNullQuery [function] [call site] 00225
6 RDKit::Conformer::setOwningMol [function] [call site] 00226
6 CHECK_INVARIANT [function] [call site] 00227
6 Bond*::setIdx [function] [call site] 00228
5 CHECK_INVARIANT [function] [call site] 00229
5 RDKit::RDProps::hasProp [function] [call site] 00230
6 hasVal [function] [call site] 00231
5 RDKit::RDProps::hasProp [function] [call site] 00232
5 RDKit::RDProps::getProp [function] [call site] 00233
6 getVal [function] [call site] 00234
5 std::find [function] [call site] 00235
5 DemoContainer::begin [function] [call site] 00236
6 DemoContainer::begin [function] [call site] 00237
5 boost::python::list_indexing_suite::append [function] [call site] 00238
6 push_back [function] [call site] 00239
5 CHECK_INVARIANT [function] [call site] 00240
5 boost::python::list_indexing_suite::append [function] [call site] 00241
5 RDKit::RDProps::setProp [function] [call site] 00242
6 RDKit::RDProps::getPropIfPresent [function] [call site] 00243
6 std::find [function] [call site] 00244
6 DemoContainer::begin [function] [call site] 00245
6 boost::python::list_indexing_suite::append [function] [call site] 00246
6 boost::python::list_indexing_suite::append [function] [call site] 00247
6 RDKit::FMCS::push_back [function] [call site] 00248
6 setVal [function] [call site] 00249
6 setVal [function] [call site] 00250
5 RDKit::RDProps::getProp [function] [call site] 00251
5 std::find [function] [call site] 00252
5 DemoContainer::begin [function] [call site] 00253
5 boost::python::list_indexing_suite::append [function] [call site] 00254
5 CHECK_INVARIANT [function] [call site] 00255
5 boost::python::list_indexing_suite::append [function] [call site] 00256
5 RDKit::RDProps::setProp [function] [call site] 00257
5 RDKit::FMCS::push_back [function] [call site] 00258
6 RDKit::FMCS::push_back [function] [call site] 00259
6 back [function] [call site] 00260
5 RDKit::FMCS::push_back [function] [call site] 00261
5 RDKit::ROMol::clearAtomBookmark [function] [call site] 00262
6 erase [function] [call site] 00263
4 std::unique_ptr::get [function] [call site] 00264
4 SmilesParseOps::CheckChiralitySpecifications [function] [call site] 00265
5 PRECONDITION [function] [call site] 00266
5 RDKit::make_query_atoms [function] [call site] 00267
6 RDKit::make_query_atoms [function] [call site] 00268
7 RDKit::make_query_atoms [function] [call site] 00269
7 RDKit::QueryOps::replaceAtomWithQueryAtom [function] [call site] 00270
8 PRECONDITION [function] [call site] 00271
8 PRECONDITION [function] [call site] 00272
8 RDKit::ROMol::hasQuery [function] [call site] 00273
9 atoms [function] [call site] 00274
9 RDKit::ROMol::hasQuery [function] [call site] 00275
9 bonds [function] [call site] 00276
9 RDKit::ROMol::hasQuery [function] [call site] 00277
8 RDKit::RDProps::hasProp [function] [call site] 00278
8 expandQuery [function] [call site] 00279
9 RDKit::ROMol::hasQuery [function] [call site] 00280
10 atoms [function] [call site] 00281
10 RDKit::ROMol::hasQuery [function] [call site] 00282
10 bonds [function] [call site] 00283
10 RDKit::ROMol::hasQuery [function] [call site] 00284
9 RDKit::Bond::getQuery [function] [call site] 00285
10 PRECONDITION [function] [call site] 00286
9 expandQuery [function] [call site] 00287
10 RDKit::ROMol::hasQuery [function] [call site] 00288
10 RDKit::Bond::getQuery [function] [call site] 00289
10 expandQuery [function] [call site] 00290
10 RDKit::QueryBond::copy [function] [call site] 00291
11 RDKit::QueryBond::QueryBond [function] [call site] 00292
9 RDKit::QueryBond::copy [function] [call site] 00293
8 makeAtomMassQuery [function] [call site] 00294
8 static_cast<int> [function] [call site] 00295
8 RDKit::Atom::getMass [function] [call site] 00296
9 RDKit::PeriodicTable::getTable [function] [call site] 00297
10 std::call_once [function] [call site] 00298
10 RDKit::PeriodicTable::initInstance [function] [call site] 00299
11 std::unique_ptr<PeriodicTable> [function] [call site] 00300
11 RDKit::PeriodicTable::PeriodicTable [function] [call site] 00301
12 clear [function] [call site] 00302
12 clear [function] [call site] 00303
12 DemoContainer::begin [function] [call site] 00304
13 DemoContainer::begin [function] [call site] 00305
12 boost::python::list_indexing_suite::append [function] [call site] 00306
13 push_back [function] [call site] 00307
12 RDKit::fixOptionSymbol [function] [call site] 00308
13 strlen [function] [call site] 00309
13 SmilesToMol [function] [call site] 00310
13 RDKit::SubstructMatch [function] [call site] 00311
14 RDKit::TautomerQuery::substructOf [function] [call site] 00312
15 std::vector<ROMOL_SPTR>*::clear [function] [call site] 00313
15 MolToSmiles [function] [call site] 00314
15 MolToSmiles [function] [call site] 00315
15 match [function] [call site] 00316
16 EIGEN_UNUSED_VARIABLE [function] [call site] 00317
16 std::stringstream::str [function] [call site] 00318
16 std::stringstream::str [function] [call site] 00319
15 RDKit::SubstructMatch [function] [call site] 00320
15 size [function] [call site] 00321
15 size [function] [call site] 00322
15 removeTautomerDuplicates [function] [call site] 00323
16 std::vector::reserve [function] [call site] 00324
16 size [function] [call site] 00325
16 set [function] [call site] 00326
17 begin [function] [call site] 00327
17 std::advance [function] [call site] 00328
16 std::set::lower_bound [function] [call site] 00329
16 std::set::end [function] [call site] 00330
16 std::vector::push_back [function] [call site] 00331
16 std::move [function] [call site] 00332
16 std::set::insert [function] [call site] 00333
16 std::move [function] [call site] 00334
16 size [function] [call site] 00335
16 std::vector<ROMOL_SPTR>*::erase [function] [call site] 00336
16 std::vector<ROMOL_SPTR>*::begin [function] [call site] 00337
16 std::vector::shrink_to_fit [function] [call site] 00338
16 std::move [function] [call site] 00339
15 RDKit::ROMol::getNumAtoms [function] [call site] 00340
16 atoms [function] [call site] 00341
16 getTotalNumHs [function] [call site] 00342
15 size [function] [call site] 00343
13 RDKit::begin [function] [call site] 00344
13 RDKit::end [function] [call site] 00345
13 getAtomWithIdx [function] [call site] 00346
13 getAtomWithIdx [function] [call site] 00347
13 RDKit::MolOps::getFormalCharge [function] [call site] 00348
14 RDKit::ROMol::beginAtoms [function] [call site] 00349
15 AtomIterator [function] [call site] 00350
14 RDKit::ROMol::endAtoms [function] [call site] 00351
15 AtomIterator [function] [call site] 00352
15 RDKit::ROMol::getNumAtoms [function] [call site] 00353
14 RDKit::MolOps::getFormalCharge [function] [call site] 00354
15 RDKit::ROMol::beginAtoms [function] [call site] 00355
15 RDKit::ROMol::endAtoms [function] [call site] 00356
15 RDKit::MolOps::getFormalCharge [function] [call site] 00357
13 getBondBetweenAtoms [function] [call site] 00358
13 getAtomWithIdx [function] [call site] 00359
13 getBondBetweenAtoms [function] [call site] 00360
13 getAtomWithIdx [function] [call site] 00361
13 getAtomWithIdx [function] [call site] 00362
13 RDKit::RWMol [function] [call site] 00363
14 RDKit::RWMol [function] [call site] 00364
15 RDKit::RWMol [function] [call site] 00365
15 ROMol [function] [call site] 00366
15 std::move [function] [call site] 00367
15 ROMol::operator= [function] [call site] 00368
15 std::move [function] [call site] 00369
15 RDKit::ROMol::addAtom [function] [call site] 00370
16 PRECONDITION [function] [call site] 00371
16 PRECONDITION [function] [call site] 00372
16 Atom*::hasOwningMol [function] [call site] 00373
16 Atom*::getOwningMol [function] [call site] 00374
16 RDKit::QueryBond::copy [function] [call site] 00375
17 RDKit::QueryBond::QueryBond [function] [call site] 00376
16 RDKit::Conformer::setOwningMol [function] [call site] 00377
17 PRECONDITION [function] [call site] 00378
16 boost::add_vertex [function] [call site] 00379
16 Atom*::setIdx [function] [call site] 00380
16 replaceAtomBookmark [function] [call site] 00381
16 setAtomPos [function] [call site] 00382
16 RDGeom::Point3D [function] [call site] 00383
17 RDKit::Snapshot::getPoint3D [function] [call site] 00384
18 PRECONDITION [function] [call site] 00385
18 PRECONDITION [function] [call site] 00386
18 PRECONDITION [function] [call site] 00387
18 dimension [function] [call site] 00388
18 PRECONDITION [function] [call site] 00389
18 numPoints [function] [call site] 00390
18 URANGE_CHECK [function] [call site] 00391
18 numPoints [function] [call site] 00392
18 RDGeom::Point3D [function] [call site] 00393
18 dimension [function] [call site] 00394
17 ValueErrorException [function] [call site] 00395
17 ValueErrorException [function] [call site] 00396
17 std::runtime_error [function] [call site] 00397
18 IndexErrorException [function] [call site] 00398
18 std::runtime_error [function] [call site] 00399
18 _idx [function] [call site] 00400
18 _msg [function] [call site] 00401
18 std::to_string [function] [call site] 00402
18 c_str [function] [call site] 00403
17 sqrt [function] [call site] 00404
18 sqrt [function] [call site] 00405
17 sqrt [function] [call site] 00406
17 acos [function] [call site] 00407
18 acos [function] [call site] 00408
17 RDNumeric::Vector::normalize [function] [call site] 00409
18 RDNumeric::Vector::normL2 [function] [call site] 00410
19 sqrt [function] [call site] 00411
19 RDNumeric::Vector::normL2Sq [function] [call site] 00412
20 get [function] [call site] 00413
21 begin [function] [call site] 00414
21 std::advance [function] [call site] 00415
18 std::runtime_error [function] [call site] 00416
17 POSTCONDITION [function] [call site] 00417
16 rdcast<unsigned [call site] 00418
15 getAtomWithIdx [function] [call site] 00419
15 getNumAtoms [function] [call site] 00420
15 RDKit::ROMol::addBond [function] [call site] 00421
16 PRECONDITION [function] [call site] 00422
16 PRECONDITION [function] [call site] 00423
16 Bond*::hasOwningMol [function] [call site] 00424
16 Bond*::getOwningMol [function] [call site] 00425
16 URANGE_CHECK [function] [call site] 00426
16 Bond*::getBeginAtomIdx [function] [call site] 00427
16 RDKit::ROMol::getNumAtoms [function] [call site] 00428
16 URANGE_CHECK [function] [call site] 00429
16 Bond*::getEndAtomIdx [function] [call site] 00430
16 RDKit::ROMol::getNumAtoms [function] [call site] 00431
16 PRECONDITION [function] [call site] 00432
16 Bond*::getBeginAtomIdx [function] [call site] 00433
16 Bond*::getEndAtomIdx [function] [call site] 00434
16 PRECONDITION [function] [call site] 00435
16 RDKit::Chirality::detail::pickBondToWedge [function] [call site] 00436
16 Bond*::getBeginAtomIdx [function] [call site] 00437
16 Bond*::getEndAtomIdx [function] [call site] 00438
16 RDKit::QueryBond::copy [function] [call site] 00439
16 RDKit::Conformer::setOwningMol [function] [call site] 00440
16 CHECK_INVARIANT [function] [call site] 00441
16 Bond*::setIdx [function] [call site] 00442
15 RDKit::destroy [function] [call site] 00443
16 RDKit::getTag [function] [call site] 00444
16 RDKit::ptrCast [function] [call site] 00445
17 reinterpret_cast<T [call site] 00446
17 RDTypeTag::GetTag<T> [function] [call site] 00447
16 RDKit::ptrCast [function] [call site] 00448
16 RDKit::ptrCast [function] [call site] 00449
16 RDKit::ptrCast [function] [call site] 00450
16 RDKit::ptrCast [function] [call site] 00451
16 RDKit::ptrCast [function] [call site] 00452
16 RDKit::ptrCast [function] [call site] 00453
15 clear [function] [call site] 00454
15 RDKit::ROMol::initMol [function] [call site] 00455
16 reset [function] [call site] 00456
16 WorkWithRingInfo [function] [call site] 00457
17 SmilesToMol [function] [call site] 00458
17 ROMol*::getRingInfo [function] [call site] 00459
17 TEST_ASSERT [function] [call site] 00460
17 RDKit::RingInfo::numRings [function] [call site] 00461
18 PRECONDITION [function] [call site] 00462
18 PRECONDITION [function] [call site] 00463
18 size [function] [call site] 00464
18 size [function] [call site] 00465
18 rdcast<unsigned [call site] 00466
18 size [function] [call site] 00467
17 TEST_ASSERT [function] [call site] 00468
17 RDKit::RingInfo::numAtomRings [function] [call site] 00469
18 PRECONDITION [function] [call site] 00470
18 size [function] [call site] 00471
18 rdcast<unsigned [call site] 00472
18 size [function] [call site] 00473
17 TEST_ASSERT [function] [call site] 00474
17 RDKit::RingInfo::numAtomRings [function] [call site] 00475
17 TEST_ASSERT [function] [call site] 00476
17 RDKit::RingInfo::numAtomRings [function] [call site] 00477
17 TEST_ASSERT [function] [call site] 00478
17 RDKit::RingInfo::numBondRings [function] [call site] 00479
18 PRECONDITION [function] [call site] 00480
18 size [function] [call site] 00481
18 rdcast<unsigned [call site] 00482
18 size [function] [call site] 00483
17 TEST_ASSERT [function] [call site] 00484
17 RDKit::RingInfo::numBondRings [function] [call site] 00485
17 TEST_ASSERT [function] [call site] 00486
17 RDKit::RingInfo::isAtomInRingOfSize [function] [call site] 00487
18 PRECONDITION [function] [call site] 00488
18 size [function] [call site] 00489
18 std::find_if [function] [call site] 00490
18 begin [function] [call site] 00491
18 end [function] [call site] 00492
18 at [function] [call site] 00493
18 end [function] [call site] 00494
17 TEST_ASSERT [function] [call site] 00495
17 RDKit::RingInfo::isAtomInRingOfSize [function] [call site] 00496
17 TEST_ASSERT [function] [call site] 00497
17 RDKit::RingInfo::isAtomInRingOfSize [function] [call site] 00498
17 TEST_ASSERT [function] [call site] 00499
17 RDKit::RingInfo::isAtomInRingOfSize [function] [call site] 00500
17 TEST_ASSERT [function] [call site] 00501
17 RDKit::RingInfo::isBondInRingOfSize [function] [call site] 00502
18 PRECONDITION [function] [call site] 00503
18 size [function] [call site] 00504
18 std::find_if [function] [call site] 00505
18 begin [function] [call site] 00506
18 end [function] [call site] 00507
18 at [function] [call site] 00508
18 end [function] [call site] 00509
17 TEST_ASSERT [function] [call site] 00510
17 RDKit::RingInfo::isBondInRingOfSize [function] [call site] 00511
17 atomRings [function] [call site] 00512
18 atomRings [function] [call site] 00513
18 boost::python::list_indexing_suite::append [function] [call site] 00514
19 push_back [function] [call site] 00515
18 BCUT2D_tuple [function] [call site] 00516
19 len [function] [call site] 00517
19 std::vector::push_back [function] [call site] 00518
19 boost::python::extract<double> [function] [call site] 00519
19 RDKit::Descriptors::BCUT2D [function] [call site] 00520
20 std::vector<double>::empty [function] [call site] 00521
20 std::pair<double, [call site] 00522
20 size [function] [call site] 00523
20 Eigen::internal::matrix_function_partition_eigenvalues [function] [call site] 00524
21 Eigen::internal::rows [function] [call site] 00525
22 Index [function] [call site] 00526
22 Eigen::internal::size [function] [call site] 00527
23 Eigen::internal::value [function] [call site] 00528
24 internal::random<SrcScalar> [function] [call site] 00529
21 Eigen::internal::matrix_function_find_cluster [function] [call site] 00530
22 begin [function] [call site] 00531
22 end [function] [call site] 00532
22 Eigen::internal::find [function] [call site] 00533
23 eigen_assert [function] [call site] 00534
22 DemoContainer::begin [function] [call site] 00535
23 DemoContainer::begin [function] [call site] 00536
22 boost::python::list_indexing_suite::append [function] [call site] 00537
23 push_back [function] [call site] 00538
22 boost::python::list_indexing_suite::append [function] [call site] 00539
22 end [function] [call site] 00540
21 end [function] [call site] 00541
21 RDKit::FMCS::push_back [function] [call site] 00542
22 RDKit::FMCS::push_back [function] [call site] 00543
22 back [function] [call site] 00544
21 push_back [function] [call site] 00545
21 end [function] [call site] 00546
21 Eigen::internal::rows [function] [call site] 00547
21 abs [function] [call site] 00548
22 abs [function] [call site] 00549
21 eivals [function] [call site] 00550
21 eivals [function] [call site] 00551
21 RealScalar [function] [call site] 00552
21 Eigen::internal::find [function] [call site] 00553
21 DemoContainer::begin [function] [call site] 00554
22 DemoContainer::begin [function] [call site] 00555
21 boost::python::list_indexing_suite::append [function] [call site] 00556
22 push_back [function] [call site] 00557
21 boost::python::list_indexing_suite::append [function] [call site] 00558
21 Eigen::internal::matrix_function_find_cluster [function] [call site] 00559
21 end [function] [call site] 00560
21 RDKit::FMCS::push_back [function] [call site] 00561
22 RDKit::FMCS::push_back [function] [call site] 00562
22 back [function] [call site] 00563
21 JSMolList::insert [function] [call site] 00564
22 std::min [function] [call site] 00565
22 JSMolList::size [function] [call site] 00566
23 JSMolList::size [function] [call site] 00567
22 emplace [function] [call site] 00568
22 begin [function] [call site] 00569
22 RDDataManip::PyObjectManager::get [function] [call site] 00570
22 RDKit::ROMol::ROMol [function] [call site] 00571
23 RDKit::ROMol::initMol [function] [call site] 00572
23 RDKit::MolPickler::molFromPickle [function] [call site] 00573
24 PRECONDITION [function] [call site] 00574
24 ROMol*::clearAllAtomBookmarks [function] [call site] 00575
24 ROMol*::clearAllBondBookmarks [function] [call site] 00576
24 streamRead [function] [call site] 00577
24 MolPicklerException [function] [call site] 00578
24 streamRead [function] [call site] 00579
24 static_cast<Tags> [function] [call site] 00580
24 MolPicklerException [function] [call site] 00581
24 streamRead [function] [call site] 00582
24 streamRead [function] [call site] 00583
24 streamRead [function] [call site] 00584
24 BOOST_LOG [function] [call site] 00585
24 MolPicklerException [function] [call site] 00586
24 RDKit::MolPickler::_depickleV1 [function] [call site] 00587
25 PRECONDITION [function] [call site] 00588
25 PrepareConformer [function] [call site] 00589
26 Align3D::setUseCutOff [function] [call site] 00590
26 extractFeatures [function] [call site] 00591
27 RDKit::RDProps::getPropIfPresent [function] [call site] 00592
28 getValIfPresent [function] [call site] 00593
27 std::getline [function] [call site] 00594
27 resize [function] [call site] 00595
28 rows [function] [call site] 00596
29 value [function] [call site] 00597
28 cols [function] [call site] 00598
29 value [function] [call site] 00599
28 RDKit::MinimalLib::parse_int_array [function] [call site] 00600
29 rj::Document::FindMember [function] [call site] 00601
29 std::string::c_str [function] [call site] 00602
29 rj::Document::MemberEnd [function] [call site] 00603
29 auto::value::IsArray [function] [call site] 00604
29 auto::value::GetArray [function] [call site] 00605
29 IsInt [function] [call site] 00606
29 std::vector<int>::push_back [function] [call site] 00607
29 GetInt [function] [call site] 00608
28 VERIFY [function] [call site] 00609
28 rows [function] [call site] 00610
29 value [function] [call site] 00611
28 MatrixReplacement::cols [function] [call site] 00612
29 MatrixReplacement::cols [function] [call site] 00613
30 MatrixReplacement::cols [function] [call site] 00614
28 matrix [function] [call site] 00615
29 Eigen::Map<Eigen::Matrix<T, [call site] 00616
29 Eigen::OuterStride<> [function] [call site] 00617
28 VERIFY [function] [call site] 00618
28 rows [function] [call site] 00619
29 value [function] [call site] 00620
28 MatrixReplacement::cols [function] [call site] 00621
29 MatrixReplacement::cols [function] [call site] 00622
28 RDKit::MinimalLib::parse_int_array [function] [call site] 00623
29 rj::Document::FindMember [function] [call site] 00624
29 std::string::c_str [function] [call site] 00625
29 rj::Document::MemberEnd [function] [call site] 00626
29 auto::value::IsArray [function] [call site] 00627
29 auto::value::GetArray [function] [call site] 00628
29 IsInt [function] [call site] 00629
29 std::vector<int>::push_back [function] [call site] 00630
29 GetInt [function] [call site] 00631
28 VERIFY [function] [call site] 00632
28 size [function] [call site] 00633
28 matrix [function] [call site] 00634
29 Eigen::Map<Eigen::Matrix<T, [call site] 00635
29 Eigen::OuterStride<> [function] [call site] 00636
28 VERIFY [function] [call site] 00637
28 size [function] [call site] 00638
27 stoul [function] [call site] 00639
27 size [function] [call site] 00640
27 ValueErrorException [function] [call site] 00641
27 std::getline [function] [call site] 00642
27 resize [function] [call site] 00643
28 rows [function] [call site] 00644
28 cols [function] [call site] 00645
28 RDKit::MinimalLib::parse_int_array [function] [call site] 00646
28 VERIFY [function] [call site] 00647
28 rows [function] [call site] 00648
28 MatrixReplacement::cols [function] [call site] 00649
28 matrix [function] [call site] 00650
28 VERIFY [function] [call site] 00651
28 rows [function] [call site] 00652
28 MatrixReplacement::cols [function] [call site] 00653
28 RDKit::MinimalLib::parse_int_array [function] [call site] 00654
28 VERIFY [function] [call site] 00655
28 size [function] [call site] 00656
28 matrix [function] [call site] 00657
28 VERIFY [function] [call site] 00658
28 size [function] [call site] 00659
27 stoul [function] [call site] 00660
27 size [function] [call site] 00661
27 stoul [function] [call site] 00662
27 std::map::find [function] [call site] 00663
27 std::map::end [function] [call site] 00664
27 ValueErrorException [function] [call site] 00665
27 size [function] [call site] 00666
27 ValueErrorException [function] [call site] 00667
27 size [function] [call site] 00668
27 ValueErrorException [function] [call site] 00669
27 DEBUG_MSG [function] [call site] 00670
27 size [function] [call site] 00671
27 getPh4Patterns [function] [call site] 00672
28 std::unique_ptr::reset [function] [call site] 00673
28 std::vector<std::vector<const [call site] 00674
28 pattern_flyweight [function] [call site] 00675
28 CHECK_INVARIANT [function] [call site] 00676
28 std::vector::push_back [function] [call site] 00677
28 std::unique_ptr::push_back [function] [call site] 00678
28 std::move [function] [call site] 00679
28 std::unique_ptr::get [function] [call site] 00680
27 std::vector::clear [function] [call site] 00681
27 SubstructMatch [function] [call site] 00682
27 std::vector::push_back [function] [call site] 00683
27 std::vector::emplace_back [function] [call site] 00684
26 ROMol::getConformer [function] [call site] 00685
26 auto::is3D [function] [call site] 00686
26 ValueErrorException [function] [call site] 00687
26 resize [function] [call site] 00688
27 rows [function] [call site] 00689
27 cols [function] [call site] 00690
27 RDKit::MinimalLib::parse_int_array [function] [call site] 00691
27 VERIFY [function] [call site] 00692
27 rows [function] [call site] 00693
27 MatrixReplacement::cols [function] [call site] 00694
27 matrix [function] [call site] 00695
27 VERIFY [function] [call site] 00696
27 rows [function] [call site] 00697
27 MatrixReplacement::cols [function] [call site] 00698
27 RDKit::MinimalLib::parse_int_array [function] [call site] 00699
27 VERIFY [function] [call site] 00700
27 size [function] [call site] 00701
27 matrix [function] [call site] 00702
27 VERIFY [function] [call site] 00703
27 size [function] [call site] 00704
26 extractAtomRadii [function] [call site] 00705
27 atomInSubset [function] [call site] 00706
28 RDPickers::empty [function] [call site] 00707
28 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 00708
29 clear [function] [call site] 00709
29 size [function] [call site] 00710
29 std::runtime_error [function] [call site] 00711
29 std::runtime_error [function] [call site] 00712
29 static_cast<unsigned [call site] 00713
29 std::min [function] [call site] 00714
29 static_cast<int> [function] [call site] 00715
29 size [function] [call site] 00716
29 std::max [function] [call site] 00717
29 static_cast<int> [function] [call site] 00718
29 ceil [function] [call site] 00719
29 static_cast<double> [function] [call site] 00720
29 size [function] [call site] 00721
29 size [function] [call site] 00722
29 push_back [function] [call site] 00723
29 get [function] [call site] 00724
29 back [function] [call site] 00725
29 back [function] [call site] 00726
29 set [function] [call site] 00727
29 std::stable_sort [function] [call site] 00728
29 begin [function] [call site] 00729
29 end [function] [call site] 00730
29 at [function] [call site] 00731
29 RDKit::FMCS::MaximumCommonSubgraph::init [function] [call site] 00732
30 at [function] [call site] 00733
30 clear [function] [call site] 00734
30 clear [function] [call site] 00735
30 clear [function] [call site] 00736
30 clear [function] [call site] 00737
30 clear [function] [call site] 00738
30 clear [function] [call site] 00739
30 getNumAtoms [function] [call site] 00740
30 resize [function] [call site] 00741
31 rows [function] [call site] 00742
31 cols [function] [call site] 00743
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00744
31 VERIFY [function] [call site] 00745
31 rows [function] [call site] 00746
31 MatrixReplacement::cols [function] [call site] 00747
31 matrix [function] [call site] 00748
31 VERIFY [function] [call site] 00749
31 rows [function] [call site] 00750
31 MatrixReplacement::cols [function] [call site] 00751
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00752
31 VERIFY [function] [call site] 00753
31 size [function] [call site] 00754
31 matrix [function] [call site] 00755
31 VERIFY [function] [call site] 00756
31 size [function] [call site] 00757
30 set [function] [call site] 00758
31 begin [function] [call site] 00759
31 std::advance [function] [call site] 00760
30 AtomTyper [function] [call site] 00761
30 getNumBonds [function] [call site] 00762
30 resize [function] [call site] 00763
30 set [function] [call site] 00764
30 BondTyper [function] [call site] 00765
30 getNumAtoms [function] [call site] 00766
30 resize [function] [call site] 00767
30 getAtomWithIdx [function] [call site] 00768
30 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 00769
31 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 00770
30 RDKit::Atom::getTotalValence [function] [call site] 00771
31 RDKit::Atom::getValence [function] [call site] 00772
32 PRECONDITION [function] [call site] 00773
32 PRECONDITION [function] [call site] 00774
31 RDKit::Atom::getValence [function] [call site] 00775
30 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 00776
30 auto::getIsotope [function] [call site] 00777
30 RDKit::Atom::getTotalValence [function] [call site] 00778
30 AtomTyper [function] [call site] 00779
30 at [function] [call site] 00780
30 std::vector::emplace_back [function] [call site] 00781
30 std::vector::clear [function] [call site] 00782
30 getNumBonds [function] [call site] 00783
30 resize [function] [call site] 00784
30 getBondWithIdx [function] [call site] 00785
30 getRingInfo [function] [call site] 00786
30 RDKit::SubstanceGroup::getBondType [function] [call site] 00787
30 RDKit::SubstanceGroup::getBondType [function] [call site] 00788
30 BondTyper [function] [call site] 00789
30 at [function] [call site] 00790
30 std::vector::emplace_back [function] [call site] 00791
30 resize [function] [call site] 00792
30 size [function] [call site] 00793
30 begin [function] [call site] 00794
30 end [function] [call site] 00795
30 at [function] [call site] 00796
30 atoms [function] [call site] 00797
30 RDKit::ROMol::addAtom [function] [call site] 00798
31 PRECONDITION [function] [call site] 00799
31 PRECONDITION [function] [call site] 00800
31 Atom*::hasOwningMol [function] [call site] 00801
31 Atom*::getOwningMol [function] [call site] 00802
31 RDKit::QueryBond::copy [function] [call site] 00803
31 RDKit::Conformer::setOwningMol [function] [call site] 00804
31 boost::add_vertex [function] [call site] 00805
31 Atom*::setIdx [function] [call site] 00806
31 replaceAtomBookmark [function] [call site] 00807
31 setAtomPos [function] [call site] 00808
31 RDGeom::Point3D [function] [call site] 00809
31 rdcast<unsigned [call site] 00810
30 getIdx [function] [call site] 00811
30 at [function] [call site] 00812
30 bonds [function] [call site] 00813
30 getBeginAtomIdx [function] [call site] 00814
30 getEndAtomIdx [function] [call site] 00815
30 RDKit::ROMol::addBond [function] [call site] 00816
31 PRECONDITION [function] [call site] 00817
31 PRECONDITION [function] [call site] 00818
31 Bond*::hasOwningMol [function] [call site] 00819
31 Bond*::getOwningMol [function] [call site] 00820
31 URANGE_CHECK [function] [call site] 00821
31 Bond*::getBeginAtomIdx [function] [call site] 00822
31 RDKit::ROMol::getNumAtoms [function] [call site] 00823
31 URANGE_CHECK [function] [call site] 00824
31 Bond*::getEndAtomIdx [function] [call site] 00825
31 RDKit::ROMol::getNumAtoms [function] [call site] 00826
31 PRECONDITION [function] [call site] 00827
31 Bond*::getBeginAtomIdx [function] [call site] 00828
31 Bond*::getEndAtomIdx [function] [call site] 00829
31 PRECONDITION [function] [call site] 00830
31 RDKit::Chirality::detail::pickBondToWedge [function] [call site] 00831
31 Bond*::getBeginAtomIdx [function] [call site] 00832
31 Bond*::getEndAtomIdx [function] [call site] 00833
31 RDKit::QueryBond::copy [function] [call site] 00834
31 RDKit::Conformer::setOwningMol [function] [call site] 00835
31 CHECK_INVARIANT [function] [call site] 00836
31 Bond*::setIdx [function] [call site] 00837
30 getIdx [function] [call site] 00838
30 resize [function] [call site] 00839
31 rows [function] [call site] 00840
31 cols [function] [call site] 00841
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00842
31 VERIFY [function] [call site] 00843
31 rows [function] [call site] 00844
31 MatrixReplacement::cols [function] [call site] 00845
31 matrix [function] [call site] 00846
31 VERIFY [function] [call site] 00847
31 rows [function] [call site] 00848
31 MatrixReplacement::cols [function] [call site] 00849
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00850
31 VERIFY [function] [call site] 00851
31 size [function] [call site] 00852
31 matrix [function] [call site] 00853
31 VERIFY [function] [call site] 00854
31 size [function] [call site] 00855
30 set [function] [call site] 00856
31 begin [function] [call site] 00857
31 std::advance [function] [call site] 00858
30 AtomTyper [function] [call site] 00859
30 at [function] [call site] 00860
30 getNumBonds [function] [call site] 00861
30 at [function] [call site] 00862
30 getNumBonds [function] [call site] 00863
30 resize [function] [call site] 00864
31 rows [function] [call site] 00865
31 cols [function] [call site] 00866
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00867
31 VERIFY [function] [call site] 00868
31 rows [function] [call site] 00869
31 MatrixReplacement::cols [function] [call site] 00870
31 matrix [function] [call site] 00871
31 VERIFY [function] [call site] 00872
31 rows [function] [call site] 00873
31 MatrixReplacement::cols [function] [call site] 00874
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00875
31 VERIFY [function] [call site] 00876
31 size [function] [call site] 00877
31 matrix [function] [call site] 00878
31 VERIFY [function] [call site] 00879
31 size [function] [call site] 00880
30 set [function] [call site] 00881
31 begin [function] [call site] 00882
31 std::advance [function] [call site] 00883
30 BondTyper [function] [call site] 00884
30 at [function] [call site] 00885
29 empty [function] [call site] 00886
29 RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds [function] [call site] 00887
30 getNumBonds [function] [call site] 00888
30 clear [function] [call site] 00889
30 RDPickers::empty [function] [call site] 00890
30 static_cast<const [call site] 00891
30 SmartsToMol [function] [call site] 00892
30 SubstructMatch [function] [call site] 00893
30 Seed::setStoreAllDegenerateMCS [function] [call site] 00894
30 resize [function] [call site] 00895
31 rows [function] [call site] 00896
31 cols [function] [call site] 00897
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00898
31 VERIFY [function] [call site] 00899
31 rows [function] [call site] 00900
31 MatrixReplacement::cols [function] [call site] 00901
31 matrix [function] [call site] 00902
31 VERIFY [function] [call site] 00903
31 rows [function] [call site] 00904
31 MatrixReplacement::cols [function] [call site] 00905
31 RDKit::MinimalLib::parse_int_array [function] [call site] 00906
31 VERIFY [function] [call site] 00907
31 size [function] [call site] 00908
31 matrix [function] [call site] 00909
31 VERIFY [function] [call site] 00910
31 size [function] [call site] 00911
30 size [function] [call site] 00912
30 RDKit::FMCS::Seed::addAtom [function] [call site] 00913
31 RDKit::FMCS::push_back [function] [call site] 00914
32 RDKit::FMCS::push_back [function] [call site] 00915
32 back [function] [call site] 00916
31 RDKit::FMCS::Seed::addAtom [function] [call site] 00917
32 RDKit::FMCS::push_back [function] [call site] 00918
32 RDKit::FMCS::Seed::addAtom [function] [call site] 00919
32 RDKit::FMCS::Seed::addAtom [function] [call site] 00920
31 RDKit::FMCS::Seed::addAtom [function] [call site] 00921
30 getAtomWithIdx [function] [call site] 00922
30 std::unique_ptr::getAtomWithIdx [function] [call site] 00923
30 boost::make_iterator_range [function] [call site] 00924
30 std::unique_ptr::getAtomBonds [function] [call site] 00925
30 getBondBetweenAtoms [function] [call site] 00926
30 CHECK_INVARIANT [function] [call site] 00927
30 test [function] [call site] 00928
31 atEnd [function] [call site] 00929
31 next [function] [call site] 00930
32 entryAt [function] [call site] 00931
31 RDKit::RDProps::getProp [function] [call site] 00932
32 getVal [function] [call site] 00933
31 fabs [function] [call site] 00934
30 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00935
30 RDKit::FMCS::Seed::addBond [function] [call site] 00936
31 CHECK_INVARIANT [function] [call site] 00937
31 test [function] [call site] 00938
32 atEnd [function] [call site] 00939
32 next [function] [call site] 00940
32 RDKit::RDProps::getProp [function] [call site] 00941
32 fabs [function] [call site] 00942
31 set [function] [call site] 00943
31 RDKit::FMCS::push_back [function] [call site] 00944
32 RDKit::FMCS::push_back [function] [call site] 00945
32 back [function] [call site] 00946
31 RDKit::FMCS::Seed::addBond [function] [call site] 00947
32 CHECK_INVARIANT [function] [call site] 00948
32 test [function] [call site] 00949
32 set [function] [call site] 00950
32 RDKit::FMCS::push_back [function] [call site] 00951
32 RDKit::FMCS::Seed::addBond [function] [call site] 00952
32 RDKit::FMCS::Seed::addBond [function] [call site] 00953
32 getNumBonds [function] [call site] 00954
31 RDKit::FMCS::Seed::addBond [function] [call site] 00955
31 getNumBonds [function] [call site] 00956
30 set [function] [call site] 00957
31 begin [function] [call site] 00958
31 std::advance [function] [call site] 00959
30 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 00960
30 RDKit::FMCS::Seed::computeRemainingSize [function] [call site] 00961
31 RDKit::ROMol::getNumAtoms [function] [call site] 00962
31 std::for_each [function] [call site] 00963
31 DemoContainer::begin [function] [call site] 00964
32 DemoContainer::begin [function] [call site] 00965
31 boost::python::list_indexing_suite::append [function] [call site] 00966
32 push_back [function] [call site] 00967
31 set [function] [call site] 00968
31 getIdx [function] [call site] 00969
31 getNumAtoms [function] [call site] 00970
31 wrap_freefeat [function] [call site] 00971
32 RDKit::wrap [function] [call site] 00972
33 python::enum_<FreeSASA::SASAOpts::Algorithm> [function] [call site] 00973
33 python::enum_<FreeSASA::SASAOpts::Classifier> [function] [call site] 00974
33 python::enum_<FreeSASA::SASAOpts::Classes> [function] [call site] 00975
33 python::class_<FreeSASA::SASAOpts> [function] [call site] 00976
33 std::string::c_str [function] [call site] 00977
33 python::init<> [function] [call site] 00978
33 ChemicalFeatures::getinitargs [function] [call site] 00979
34 ChemicalFeatures::FreeChemicalFeature::toString [function] [call site] 00980
35 streamWrite [function] [call site] 00981
35 streamWrite [function] [call site] 00982
35 static_cast<uint32_t> [function] [call site] 00983
35 size [function] [call site] 00984
35 streamWrite [function] [call site] 00985
35 write [function] [call site] 00986
36 PyGILStateHolder::PyGILStateHolder [function] [call site] 00987
37 PyGILState_Ensure [function] [call site] 00988
36 PySys_WriteStderr [function] [call site] 00989
36 c_str [function] [call site] 00990
36 clear [function] [call site] 00991
35 c_str [function] [call site] 00992
35 static_cast<uint32_t> [function] [call site] 00993
35 size [function] [call site] 00994
35 streamWrite [function] [call site] 00995
35 write [function] [call site] 00996
35 c_str [function] [call site] 00997
35 streamWrite [function] [call site] 00998
35 streamWrite [function] [call site] 00999
35 streamWrite [function] [call site] 01000
35 std::stringstream::str [function] [call site] 01001
34 python::object [function] [call site] 01002
34 python::handle<> [function] [call site] 01003
34 PyBytes_FromStringAndSize [function] [call site] 01004
34 std::string::c_str [function] [call site] 01005
34 std::string::length [function] [call site] 01006
34 Eigen::internal::tuple_impl::make_tuple [function] [call site] 01007
35 std::forward<Args> [function] [call site] 01008
33 python::init<FreeSASA::SASAOpts::Algorithm, [call site] 01009
13 FreeSASA::SASAOpts::Classifier> [function] [call site] 01010
33 ChemicalFeatures::getinitargs [function] [call site] 01011
33 python::init<FreeSASA::SASAOpts::Algorithm, [call site] 01012
13 FreeSASA::SASAOpts::Classifier, [call site] 01013
33 ChemicalFeatures::getinitargs [function] [call site] 01014
33 python::def [function] [call site] 01015
33 check_arg [function] [call site] 01016
34 VERIFY_IS_EQUAL [function] [call site] 01017
34 Eigen::numext::abs [function] [call site] 01018
35 ::fabsf [function] [call site] 01019
34 T [function] [call site] 01020
34 T [function] [call site] 01021
34 VERIFY_IS_EQUAL [function] [call site] 01022
34 Eigen::numext::abs [function] [call site] 01023
34 T [function] [call site] 01024
34 T [function] [call site] 01025
34 internal::random<T> [function] [call site] 01026
34 Eigen::numext::arg [function] [call site] 01027
35 EIGEN_MATHFUNC_IMPL [function] [call site] 01028
35 Eigen::numext::run [function] [call site] 01029
36 Eigen::numext::bit_cast [function] [call site] 01030
37 EIGEN_STATIC_ASSERT [function] [call site] 01031
37 EIGEN_USING_STD [function] [call site] 01032
37 memcpy [function] [call site] 01033
38 Eigen::memcpy [function] [call site] 01034
39 Eigen::memcpy [function] [call site] 01035
38 Eigen::memcpy [function] [call site] 01036
38 static_cast<int> [function] [call site] 01037
38 Schedule [function] [call site] 01038
38 Eigen::memcpy [function] [call site] 01039
38 Eigen::numext::mini [function] [call site] 01040
39 EIGEN_USING_STD [function] [call site] 01041
38 Eigen::Barrier::Notify [function] [call site] 01042
39 eigen_plain_assert [function] [call site] 01043
39 eigen_plain_assert [function] [call site] 01044
39 notify_all [function] [call site] 01045
38 Eigen::memcpy [function] [call site] 01046
38 Eigen::Barrier::Wait [function] [call site] 01047
39 wait [function] [call site] 01048
37 static_cast<void*> [function] [call site] 01049
37 static_cast<const [call site] 01050
36 Eigen::numext::bit_cast [function] [call site] 01051
34 VERIFY_IS_APPROX [function] [call site] 01052
34 std::arg [function] [call site] 01053
33 check_arg [function] [call site] 01054
33 FreeSASA::SASAOpts [function] [call site] 01055
34 FreeSASA::SASAOpts [function] [call site] 01056
33 std::string::c_str [function] [call site] 01057
33 python::def [function] [call site] 01058
33 check_arg [function] [call site] 01059
33 check_arg [function] [call site] 01060
33 check_arg [function] [call site] 01061
33 check_arg [function] [call site] 01062
33 python::object [function] [call site] 01063
33 check_arg [function] [call site] 01064
33 FreeSASA::SASAOpts [function] [call site] 01065
33 std::string::c_str [function] [call site] 01066
33 python::def [function] [call site] 01067
33 python::return_value_policy<python::manage_new_object> [function] [call site] 01068
33 python::def [function] [call site] 01069
33 python::return_value_policy<python::manage_new_object> [function] [call site] 01070
31 boost::make_iterator_range [function] [call site] 01071
31 RDKit::ROMol::getAtomBonds [function] [call site] 01072
32 PRECONDITION [function] [call site] 01073
32 PRECONDITION [function] [call site] 01074
32 Atom*::getOwningMol [function] [call site] 01075
32 boost::out_edges [function] [call site] 01076
32 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01077
31 test [function] [call site] 01078
32 atEnd [function] [call site] 01079
32 next [function] [call site] 01080
32 RDKit::RDProps::getProp [function] [call site] 01081
32 fabs [function] [call site] 01082
31 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01083
31 set [function] [call site] 01084
32 begin [function] [call site] 01085
32 std::advance [function] [call site] 01086
31 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01087
31 test [function] [call site] 01088
32 atEnd [function] [call site] 01089
32 next [function] [call site] 01090
32 RDKit::RDProps::getProp [function] [call site] 01091
32 fabs [function] [call site] 01092
31 set [function] [call site] 01093
31 std::vector::push_back [function] [call site] 01094
31 std::vector::empty [function] [call site] 01095
31 std::vector::pop_back [function] [call site] 01096
31 RDKit::ROMol::getAtomWithIdx [function] [call site] 01097
32 URANGE_CHECK [function] [call site] 01098
32 RDKit::ROMol::getNumAtoms [function] [call site] 01099
32 boost::vertex [function] [call site] 01100
32 POSTCONDITION [function] [call site] 01101
31 boost::make_iterator_range [function] [call site] 01102
31 RDKit::ROMol::getAtomBonds [function] [call site] 01103
31 test [function] [call site] 01104
31 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01105
31 set [function] [call site] 01106
31 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01107
31 test [function] [call site] 01108
31 set [function] [call site] 01109
31 std::vector::push_back [function] [call site] 01110
30 RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend [function] [call site] 01111
31 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 01112
31 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 01113
31 size [function] [call site] 01114
31 RDKit::ROMol::getNumAtoms [function] [call site] 01115
32 atoms [function] [call site] 01116
32 getTotalNumHs [function] [call site] 01117
31 size [function] [call site] 01118
31 RDKit::ROMol::getNumBonds [function] [call site] 01119
32 atoms [function] [call site] 01120
32 getTotalNumHs [function] [call site] 01121
31 SubstructMatchCustomTable [function] [call site] 01122
31 RDKit::FMCS::MaximumCommonSubgraph::match [function] [call site] 01123
32 RDPickers::empty [function] [call site] 01124
32 wrap_freefeat [function] [call site] 01125
33 RDKit::wrap [function] [call site] 01126
32 RDKit::FMCS::MaximumCommonSubgraph::matchIncrementalFast [function] [call site] 01127
33 at [function] [call site] 01128
33 wrap_freefeat [function] [call site] 01129
33 RDPickers::empty [function] [call site] 01130
33 RDKit::ROMol::getNumBonds [function] [call site] 01131
33 wrap_freefeat [function] [call site] 01132
34 RDKit::wrap [function] [call site] 01133
33 wrap_freefeat [function] [call site] 01134
34 RDKit::wrap [function] [call site] 01135
33 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 01136
34 const_cast<Bond [call site] 01137
34 static_cast<const [call site] 01138
33 test [function] [call site] 01139
34 atEnd [function] [call site] 01140
34 next [function] [call site] 01141
34 RDKit::RDProps::getProp [function] [call site] 01142
34 fabs [function] [call site] 01143
33 wrap_freefeat [function] [call site] 01144
34 RDKit::wrap [function] [call site] 01145
33 RDKit::ROMol::getAtomWithIdx [function] [call site] 01146
34 URANGE_CHECK [function] [call site] 01147
34 RDKit::ROMol::getNumAtoms [function] [call site] 01148
34 boost::vertex [function] [call site] 01149
34 POSTCONDITION [function] [call site] 01150
33 boost::make_iterator_range [function] [call site] 01151
33 RDKit::ROMol::getAtomBonds [function] [call site] 01152
34 PRECONDITION [function] [call site] 01153
34 PRECONDITION [function] [call site] 01154
34 Atom*::getOwningMol [function] [call site] 01155
34 boost::out_edges [function] [call site] 01156
34 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01157
33 test [function] [call site] 01158
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01159
33 Bond*::getBeginAtomIdx [function] [call site] 01160
33 Bond*::getEndAtomIdx [function] [call site] 01161
33 test [function] [call site] 01162
34 atEnd [function] [call site] 01163
34 next [function] [call site] 01164
34 RDKit::RDProps::getProp [function] [call site] 01165
34 fabs [function] [call site] 01166
33 wrap_freefeat [function] [call site] 01167
34 RDKit::wrap [function] [call site] 01168
33 wrap_freefeat [function] [call site] 01169
33 wrap_freefeat [function] [call site] 01170
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01171
33 set [function] [call site] 01172
34 begin [function] [call site] 01173
34 std::advance [function] [call site] 01174
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01175
33 set [function] [call site] 01176
34 begin [function] [call site] 01177
34 std::advance [function] [call site] 01178
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01179
33 RDKit::RDProps::clear [function] [call site] 01180
34 reset [function] [call site] 01181
33 RDKit::ROMol::getNumAtoms [function] [call site] 01182
33 RDKit::ROMol::getNumBonds [function] [call site] 01183
33 RDKit::RDProps::clear [function] [call site] 01184
33 std::vector::reserve [function] [call site] 01185
33 RDKit::ROMol::getNumAtoms [function] [call site] 01186
33 std::vector::reserve [function] [call site] 01187
33 RDKit::ROMol::getNumAtoms [function] [call site] 01188
34 atoms [function] [call site] 01189
34 getTotalNumHs [function] [call site] 01190
33 RDKit::ROMol::getNumAtoms [function] [call site] 01191
33 std::vector::push_back [function] [call site] 01192
33 std::vector::push_back [function] [call site] 01193
33 wrap_freefeat [function] [call site] 01194
33 FinalMatchChecker [function] [call site] 01195
33 std::vector::data [function] [call site] 01196
33 std::vector::data [function] [call site] 01197
33 RDKit::RDProps::clear [function] [call site] 01198
32 SubstructMatchCustomTable [function] [call site] 01199
32 RDPickers::empty [function] [call site] 01200
32 resize [function] [call site] 01201
32 size [function] [call site] 01202
32 RDKit::FMCS::MaximumCommonSubgraph::init [function] [call site] 01203
32 RDPickers::empty [function] [call site] 01204
32 clear [function] [call site] 01205
31 add [function] [call site] 01206
31 RDKit::ROMol::getNumBonds [function] [call site] 01207
31 add [function] [call site] 01208
31 add [function] [call site] 01209
31 RDKit::ROMol::getNumBonds [function] [call site] 01210
31 add [function] [call site] 01211
30 RDKit::ROMol::getNumBonds [function] [call site] 01212
30 empty [function] [call site] 01213
30 BOOST_LOG [function] [call site] 01214
30 empty [function] [call site] 01215
30 std::vector::reserve [function] [call site] 01216
30 getNumBonds [function] [call site] 01217
30 bonds [function] [call site] 01218
30 std::vector::emplace_back [function] [call site] 01219
30 Seed::setStoreAllDegenerateMCS [function] [call site] 01220
30 resize [function] [call site] 01221
30 size [function] [call site] 01222
30 RDKit::FMCS::Seed::addAtom [function] [call site] 01223
30 RDKit::Bond::getBeginAtom [function] [call site] 01224
31 PRECONDITION [function] [call site] 01225
31 getAtomWithIdx [function] [call site] 01226
30 RDKit::FMCS::Seed::addAtom [function] [call site] 01227
30 RDKit::Bond::getEndAtom [function] [call site] 01228
31 PRECONDITION [function] [call site] 01229
31 getAtomWithIdx [function] [call site] 01230
30 RDKit::FMCS::Seed::addBond [function] [call site] 01231
30 set [function] [call site] 01232
30 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01233
30 RDKit::FMCS::Seed::computeRemainingSize [function] [call site] 01234
30 RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend [function] [call site] 01235
30 set [function] [call site] 01236
31 begin [function] [call site] 01237
31 std::advance [function] [call site] 01238
30 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01239
30 getNumAtoms [function] [call site] 01240
30 getAtomWithIdx [function] [call site] 01241
30 RDKit::ROMol::getNumAtoms [function] [call site] 01242
31 atoms [function] [call site] 01243
31 getTotalNumHs [function] [call site] 01244
30 wrap_freefeat [function] [call site] 01245
31 RDKit::wrap [function] [call site] 01246
30 RDKit::ROMol::getAtomWithIdx [function] [call site] 01247
31 URANGE_CHECK [function] [call site] 01248
31 RDKit::ROMol::getNumAtoms [function] [call site] 01249
31 boost::vertex [function] [call site] 01250
31 POSTCONDITION [function] [call site] 01251
30 std::make_pair [function] [call site] 01252
30 ShouldAcceptMCS [function] [call site] 01253
30 getDegree [function] [call site] 01254
30 RDKit::Atom::getDegree [function] [call site] 01255
31 getOwningMol [function] [call site] 01256
30 getDegree [function] [call site] 01257
30 RDKit::Atom::getDegree [function] [call site] 01258
30 getFormalCharge [function] [call site] 01259
30 RDKit::MolOps::getFormalCharge [function] [call site] 01260
31 RDKit::ROMol::beginAtoms [function] [call site] 01261
31 RDKit::ROMol::endAtoms [function] [call site] 01262
31 RDKit::MolOps::getFormalCharge [function] [call site] 01263
30 getFormalCharge [function] [call site] 01264
30 RDKit::MolOps::getFormalCharge [function] [call site] 01265
30 getAtomicNum [function] [call site] 01266
30 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 01267
30 getAtomicNum [function] [call site] 01268
30 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 01269
30 getIdx [function] [call site] 01270
30 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01271
29 MolToSmiles [function] [call site] 01272
29 getNumAtoms [function] [call site] 01273
29 getNumBonds [function] [call site] 01274
29 empty [function] [call site] 01275
29 RDKit::FMCS::MaximumCommonSubgraph::growSeeds [function] [call site] 01276
30 empty [function] [call site] 01277
30 getMaxNumberBonds [function] [call site] 01278
30 begin [function] [call site] 01279
30 RDKit::FMCS::Seed::grow [function] [call site] 01280
31 canGrowBiggerThan [function] [call site] 01281
31 MaximumCommonSubgraph::getMaxNumberBonds [function] [call site] 01282
31 MaximumCommonSubgraph::getMaxNumberAtoms [function] [call site] 01283
31 MaximumCommonSubgraph::getQueryMolecule [function] [call site] 01284
31 RDKit::ROMol::getNumAtoms [function] [call site] 01285
32 atoms [function] [call site] 01286
32 getTotalNumHs [function] [call site] 01287
31 RDKit::FMCS::Seed::fillNewBonds [function] [call site] 01288
32 ROMol::getRingInfo [function] [call site] 01289
32 getNumAtoms [function] [call site] 01290
32 wrap_freefeat [function] [call site] 01291
32 boost::make_iterator_range [function] [call site] 01292
32 RDKit::ROMol::getAtomBonds [function] [call site] 01293
32 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01294
32 test [function] [call site] 01295
32 set [function] [call site] 01296
32 Eigen::EigenSolver::check_template_parameters [function] [call site] 01297
33 EIGEN_STATIC_ASSERT_NON_INTEGER [function] [call site] 01298
33 EIGEN_STATIC_ASSERT [function] [call site] 01299
32 RDKit::RingInfo::numBondRings [function] [call site] 01300
33 PRECONDITION [function] [call site] 01301
33 size [function] [call site] 01302
33 rdcast<unsigned [call site] 01303
33 size [function] [call site] 01304
32 RDKit::FMCS::Seed::canAddAllNonFusedRingBondsConnectedToBond [function] [call site] 01305
33 Bond::getOwningMol [function] [call site] 01306
33 auto::getRingInfo [function] [call site] 01307
33 bondRings [function] [call site] 01308
34 bondRings [function] [call site] 01309
35 bondRings [function] [call site] 01310
35 boost::python::list_indexing_suite::append [function] [call site] 01311
35 BCUT2D_tuple [function] [call site] 01312
35 BCUT2D_tuple [function] [call site] 01313
34 boost::python::list_indexing_suite::append [function] [call site] 01314
34 BCUT2D_tuple [function] [call site] 01315
34 BCUT2D_tuple [function] [call site] 01316
33 bondMembers [function] [call site] 01317
34 BCUT2D_tuple [function] [call site] 01318
34 bondMembers [function] [call site] 01319
35 BCUT2D_tuple [function] [call site] 01320
35 bondMembers [function] [call site] 01321
33 RDKit::ROMol::getNumAtoms [function] [call site] 01322
33 Seed::createFromParent [function] [call site] 01323
33 RDKit::RingInfo::numBondRings [function] [call site] 01324
33 std::set::insert [function] [call site] 01325
33 test [function] [call site] 01326
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01327
33 set [function] [call site] 01328
33 auto::getBeginAtomIdx [function] [call site] 01329
33 set [function] [call site] 01330
33 auto::getEndAtomIdx [function] [call site] 01331
33 RDKit::FMCS::Seed::addNewBondFromAtom [function] [call site] 01332
34 RDKit::Bond::getOtherAtom [function] [call site] 01333
35 PRECONDITION [function] [call site] 01334
35 getAtomWithIdx [function] [call site] 01335
35 RDKit::Bond::getOtherAtomIdx [function] [call site] 01336
36 PRECONDITION [function] [call site] 01337
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01338
34 getNumAtoms [function] [call site] 01339
34 wrap_freefeat [function] [call site] 01340
34 emplace_back [function] [call site] 01341
34 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01342
34 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01343
33 RDKit::ROMol::getBondWithIdx [function] [call site] 01344
34 const_cast<Bond [call site] 01345
34 static_cast<const [call site] 01346
33 test [function] [call site] 01347
33 auto::getBeginAtomIdx [function] [call site] 01348
33 RDKit::Bond::getBeginAtom [function] [call site] 01349
34 PRECONDITION [function] [call site] 01350
34 getAtomWithIdx [function] [call site] 01351
33 test [function] [call site] 01352
33 auto::getEndAtomIdx [function] [call site] 01353
33 RDKit::Bond::getEndAtom [function] [call site] 01354
34 PRECONDITION [function] [call site] 01355
34 getAtomWithIdx [function] [call site] 01356
33 std::set::erase [function] [call site] 01357
33 RDPickers::empty [function] [call site] 01358
33 RDKit::FMCS::Seed::addNewBondsToSeed [function] [call site] 01359
34 RDKit::ROMol::getNumAtoms [function] [call site] 01360
34 test [function] [call site] 01361
34 RDKit::FMCS::Seed::addAtom [function] [call site] 01362
34 set [function] [call site] 01363
34 RDKit::ROMol::getBondWithIdx [function] [call site] 01364
35 const_cast<Bond [call site] 01365
35 static_cast<const [call site] 01366
34 RDKit::FMCS::Seed::addBond [function] [call site] 01367
34 size [function] [call site] 01368
34 CalcBitmapPopcount [function] [call site] 01369
35 PRECONDITION [function] [call site] 01370
35 static_cast<unsigned [call site] 01371
35 BUILTIN_POPCOUNT_INSTR [function] [call site] 01372
33 Eigen::EigenSolver::check_template_parameters [function] [call site] 01373
34 EIGEN_STATIC_ASSERT_NON_INTEGER [function] [call site] 01374
34 EIGEN_STATIC_ASSERT [function] [call site] 01375
32 RDKit::FMCS::Seed::addNewBondFromAtom [function] [call site] 01376
33 RDKit::Bond::getOtherAtom [function] [call site] 01377
33 getNumAtoms [function] [call site] 01378
33 wrap_freefeat [function] [call site] 01379
33 emplace_back [function] [call site] 01380
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01381
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01382
31 empty [function] [call site] 01383
31 Seed::createFromParent [function] [call site] 01384
31 RDKit::FMCS::Seed::addNewBondsToSeed [function] [call site] 01385
32 RDKit::ROMol::getNumAtoms [function] [call site] 01386
32 test [function] [call site] 01387
32 RDKit::FMCS::Seed::addAtom [function] [call site] 01388
32 set [function] [call site] 01389
32 RDKit::ROMol::getBondWithIdx [function] [call site] 01390
32 RDKit::FMCS::Seed::addBond [function] [call site] 01391
32 size [function] [call site] 01392
32 CalcBitmapPopcount [function] [call site] 01393
31 Seed::canGrowBiggerThan [function] [call site] 01394
31 MaximumCommonSubgraph::getMaxNumberBonds [function] [call site] 01395
31 MaximumCommonSubgraph::getMaxNumberAtoms [function] [call site] 01396
31 size [function] [call site] 01397
31 size [function] [call site] 01398
31 Seed::createFromParent [function] [call site] 01399
31 RDKit::FMCS::Seed::addAtom [function] [call site] 01400
31 RDKit::ROMol::getBondWithIdx [function] [call site] 01401
31 RDKit::FMCS::Seed::addBond [function] [call site] 01402
31 RDKit::FMCS::Seed::computeRemainingSize [function] [call site] 01403
31 Seed::canGrowBiggerThan [function] [call site] 01404
31 MaximumCommonSubgraph::getMaxNumberBonds [function] [call site] 01405
31 MaximumCommonSubgraph::getMaxNumberAtoms [function] [call site] 01406
31 empty [function] [call site] 01407
31 RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend [function] [call site] 01408
32 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 01409
32 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 01410
32 size [function] [call site] 01411
32 RDKit::ROMol::getNumAtoms [function] [call site] 01412
32 size [function] [call site] 01413
32 RDKit::ROMol::getNumBonds [function] [call site] 01414
32 SubstructMatchCustomTable [function] [call site] 01415
32 RDKit::FMCS::MaximumCommonSubgraph::match [function] [call site] 01416
32 add [function] [call site] 01417
32 RDKit::ROMol::getNumBonds [function] [call site] 01418
32 add [function] [call site] 01419
32 add [function] [call site] 01420
32 RDKit::ROMol::getNumBonds [function] [call site] 01421
32 add [function] [call site] 01422
31 std::vector::reserve [function] [call site] 01423
31 size [function] [call site] 01424
31 std::vector::swap [function] [call site] 01425
31 push_back [function] [call site] 01426
31 size [function] [call site] 01427
31 size [function] [call site] 01428
31 std::runtime_error [function] [call site] 01429
31 RDKit::FMCS::Composition2N::compute2N [function] [call site] 01430
31 size [function] [call site] 01431
31 RDKit::FMCS::Composition2N::generateNext [function] [call site] 01432
31 RDKit::FMCS::Composition2N::is2Power [function] [call site] 01433
32 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01434
31 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01435
31 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01436
31 std::vector::begin [function] [call site] 01437
31 std::vector::end [function] [call site] 01438
31 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01439
31 Seed::createFromParent [function] [call site] 01440
31 RDKit::ControlCHandler::reset [function] [call site] 01441
32 std::signal [function] [call site] 01442
31 front [function] [call site] 01443
31 RDKit::FMCS::Composition2N::isSet [function] [call site] 01444
32 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01445
31 test [function] [call site] 01446
31 RDKit::FMCS::Seed::addAtom [function] [call site] 01447
31 set [function] [call site] 01448
31 RDKit::ROMol::getBondWithIdx [function] [call site] 01449
31 RDKit::FMCS::Seed::addBond [function] [call site] 01450
31 RDKit::FMCS::Seed::computeRemainingSize [function] [call site] 01451
31 Seed::canGrowBiggerThan [function] [call site] 01452
31 MaximumCommonSubgraph::getMaxNumberBonds [function] [call site] 01453
31 MaximumCommonSubgraph::getMaxNumberAtoms [function] [call site] 01454
31 std::vector::push_back [function] [call site] 01455
31 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01456
31 RDKit::FMCS::Composition2N::getBitSet [function] [call site] 01457
30 front [function] [call site] 01458
30 RDKit::ROMol::getNumAtoms [function] [call site] 01459
30 getMaxNumberAtoms [function] [call site] 01460
30 RDKit::ROMol::getNumAtoms [function] [call site] 01461
30 getMaxNumberAtoms [function] [call site] 01462
30 RDKit::ROMol::getNumBonds [function] [call site] 01463
30 getMaxNumberBonds [function] [call site] 01464
30 RDKit::ROMol::getNumBonds [function] [call site] 01465
30 getMaxNumberBonds [function] [call site] 01466
30 RDKit::ROMol::getNumBonds [function] [call site] 01467
30 getMaxNumberBonds [function] [call site] 01468
30 RDKit::ROMol::getNumAtoms [function] [call site] 01469
30 getMaxNumberAtoms [function] [call site] 01470
30 checkIfRingsAreClosed [function] [call site] 01471
30 checkIfShouldAcceptMCS [function] [call site] 01472
30 nanoClock [function] [call site] 01473
31 gettimeofday [function] [call site] 01474
32 GetSystemTimeAsFileTime [function] [call site] 01475
32 _tzset [function] [call site] 01476
30 size [function] [call site] 01477
30 size [function] [call site] 01478
30 size [function] [call site] 01479
30 printf [function] [call site] 01480
30 RDKit::FMCS::front [function] [call site] 01481
31 RDKit::FMCS::front [function] [call site] 01482
32 RDKit::FMCS::front [function] [call site] 01483
30 clear [function] [call site] 01484
30 size [function] [call site] 01485
30 transform [function] [call site] 01486
31 EIGEN_ASM_COMMENT [function] [call site] 01487
31 EIGEN_ASM_COMMENT [function] [call site] 01488
30 DemoContainer::begin [function] [call site] 01489
31 DemoContainer::begin [function] [call site] 01490
30 boost::python::list_indexing_suite::append [function] [call site] 01491
31 push_back [function] [call site] 01492
30 std::vector::begin [function] [call site] 01493
30 getIdx [function] [call site] 01494
30 std::sort [function] [call site] 01495
30 std::vector::begin [function] [call site] 01496
30 std::vector::end [function] [call site] 01497
30 erase [function] [call site] 01498
30 getMaxNumberAtoms [function] [call site] 01499
30 getMaxNumberBonds [function] [call site] 01500
30 ProgressCallback [function] [call site] 01501
29 getMaxNumberBonds [function] [call site] 01502
29 MCS [function] [call site] 01503
29 RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds [function] [call site] 01504
29 front [function] [call site] 01505
29 getMaxNumberBonds [function] [call site] 01506
29 size [function] [call site] 01507
29 queryIsBondInRing [function] [call site] 01508
29 RDKit::FMCS::front [function] [call site] 01509
30 RDKit::FMCS::front [function] [call site] 01510
29 checkIfShouldAcceptMCS [function] [call site] 01511
29 std::vector<const [call site] 01512
29 RDKit::FMCS::MaximumCommonSubgraph::createSeedFromMCS [function] [call site] 01513
30 Seed::setStoreAllDegenerateMCS [function] [call site] 01514
30 resize [function] [call site] 01515
31 rows [function] [call site] 01516
31 cols [function] [call site] 01517
31 RDKit::MinimalLib::parse_int_array [function] [call site] 01518
31 VERIFY [function] [call site] 01519
31 rows [function] [call site] 01520
31 MatrixReplacement::cols [function] [call site] 01521
31 matrix [function] [call site] 01522
31 VERIFY [function] [call site] 01523
31 rows [function] [call site] 01524
31 MatrixReplacement::cols [function] [call site] 01525
31 RDKit::MinimalLib::parse_int_array [function] [call site] 01526
31 VERIFY [function] [call site] 01527
31 size [function] [call site] 01528
31 matrix [function] [call site] 01529
31 VERIFY [function] [call site] 01530
31 size [function] [call site] 01531
30 RDKit::ROMol::getNumBonds [function] [call site] 01532
31 atoms [function] [call site] 01533
31 getTotalNumHs [function] [call site] 01534
30 RDKit::ROMol::getNumAtoms [function] [call site] 01535
31 atoms [function] [call site] 01536
31 getTotalNumHs [function] [call site] 01537
30 getIdx [function] [call site] 01538
30 RDKit::FMCS::Seed::addAtom [function] [call site] 01539
30 RDKit::FMCS::Seed::addBond [function] [call site] 01540
30 wrap_freefeat [function] [call site] 01541
31 RDKit::wrap [function] [call site] 01542
30 RDKit::ROMol::getNumAtoms [function] [call site] 01543
30 resize [function] [call site] 01544
30 RDKit::ROMol::getNumBonds [function] [call site] 01545
31 atoms [function] [call site] 01546
31 getTotalNumHs [function] [call site] 01547
30 RDKit::ROMol::getAtomWithIdx [function] [call site] 01548
31 URANGE_CHECK [function] [call site] 01549
31 RDKit::ROMol::getNumAtoms [function] [call site] 01550
31 boost::vertex [function] [call site] 01551
31 POSTCONDITION [function] [call site] 01552
30 RDKit::FMCS::Seed::addAtom [function] [call site] 01553
30 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 01554
31 const_cast<Bond [call site] 01555
31 static_cast<const [call site] 01556
30 CHECK_INVARIANT [function] [call site] 01557
30 RDKit::FMCS::Seed::addBond [function] [call site] 01558
30 RDKit::FMCS::Seed::computeRemainingSize [function] [call site] 01559
29 push_back [function] [call site] 01560
29 swap [function] [call site] 01561
30 eigen_assert [function] [call site] 01562
30 rows [function] [call site] 01563
30 cols [function] [call site] 01564
30 RDNumeric::Vector::setToRandom [function] [call site] 01565
31 GarethUtil::RandomUtil::seed [function] [call site] 01566
32 GarethUtil::RandomUtil::seed [function] [call site] 01567
33 GarethUtil::RandomUtil::seed [function] [call site] 01568
31 GarethUtil::RandomUtil::seed [function] [call site] 01569
31 clock [function] [call site] 01570
31 get [function] [call site] 01571
31 randSource [function] [call site] 01572
31 RDNumeric::Vector::normalize [function] [call site] 01573
32 RDNumeric::Vector::normL2 [function] [call site] 01574
32 std::runtime_error [function] [call site] 01575
30 RDNumeric::Vector::setToRandom [function] [call site] 01576
30 Scalar [function] [call site] 01577
30 RDNumeric::SymmMatrix::setToIdentity [function] [call site] 01578
31 get [function] [call site] 01579
31 memset [function] [call site] 01580
32 Eigen::memset [function] [call site] 01581
33 Eigen::memset [function] [call site] 01582
31 static_cast<void [call site] 01583
30 RDNumeric::Vector::setToRandom [function] [call site] 01584
30 Scalar [function] [call site] 01585
30 RDNumeric::SymmMatrix::setToIdentity [function] [call site] 01586
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01587
31 PRECONDITION [function] [call site] 01588
31 RDKit::make_query_atoms [function] [call site] 01589
32 RDKit::make_query_atoms [function] [call site] 01590
32 RDKit::QueryOps::replaceAtomWithQueryAtom [function] [call site] 01591
31 getIdx [function] [call site] 01592
31 RDKit::SmilesWrite::GetAtomSmiles [function] [call site] 01593
32 RDKit::SmilesWrite::GetAtomSmiles [function] [call site] 01594
31 RDKit::grab_str [function] [call site] 01595
32 std::string [function] [call site] 01596
31 format [function] [call site] 01597
32 size [function] [call site] 01598
32 find_and_replace [function] [call site] 01599
33 find [function] [call site] 01600
33 replace [function] [call site] 01601
31 ROMol::getConformer [function] [call site] 01602
31 Conformer::getAtomPos [function] [call site] 01603
31 getIdx [function] [call site] 01604
31 hasProp [function] [call site] 01605
31 getProp [function] [call site] 01606
31 getDrawCoords [function] [call site] 01607
31 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 01608
32 RDKit::grab_str [function] [call site] 01609
32 format [function] [call site] 01610
31 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 01611
31 outputMetaData [function] [call site] 01612
31 count_wedged_bonds [function] [call site] 01613
32 count_wedged_bonds [function] [call site] 01614
32 getBondDir [function] [call site] 01615
31 getIdx [function] [call site] 01616
31 getBeginAtomIdx [function] [call site] 01617
31 getEndAtomIdx [function] [call site] 01618
31 RDKit::SmilesWrite::GetBondSmiles [function] [call site] 01619
32 RDKit::SmilesWrite::GetBondSmiles [function] [call site] 01620
31 outputMetaData [function] [call site] 01621
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01622
30 check_row_swap [function] [call site] 01623
31 rows [function] [call site] 01624
31 VERIFY_RAISES_ASSERT [function] [call site] 01625
31 swap [function] [call site] 01626
31 row [function] [call site] 01627
31 VERIFY_RAISES_ASSERT [function] [call site] 01628
31 row [function] [call site] 01629
30 VERIFY_IS_APPROX [function] [call site] 01630
30 VERIFY_IS_APPROX [function] [call site] 01631
30 VERIFY [function] [call site] 01632
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01633
30 VERIFY [function] [call site] 01634
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01635
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01636
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01637
30 swap [function] [call site] 01638
30 VERIFY_IS_APPROX [function] [call site] 01639
30 VERIFY_IS_APPROX [function] [call site] 01640
30 VERIFY [function] [call site] 01641
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01642
30 VERIFY [function] [call site] 01643
30 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 01644
30 check_row_swap [function] [call site] 01645
30 VERIFY_IS_APPROX [function] [call site] 01646
30 VERIFY_IS_APPROX [function] [call site] 01647
30 swap [function] [call site] 01648
30 VERIFY_IS_APPROX [function] [call site] 01649
30 VERIFY_IS_APPROX [function] [call site] 01650
30 check_row_swap [function] [call site] 01651
30 runblock [function] [call site] 01652
31 size [function] [call site] 01653
31 MolToInchi [function] [call site] 01654
32 size [function] [call site] 01655
32 std::string::c_str [function] [call site] 01656
32 MolToInchi [function] [call site] 01657
32 Eigen::internal::tuple_impl::make_tuple [function] [call site] 01658
31 TEST_ASSERT [function] [call site] 01659
31 InchiToInchiKey [function] [call site] 01660
31 TEST_ASSERT [function] [call site] 01661
31 MolToInchiKey [function] [call site] 01662
31 TEST_ASSERT [function] [call site] 01663
31 InchiToMol [function] [call site] 01664
32 RDKit::InchiToMol [function] [call site] 01665
33 std::vector::reserve [function] [call site] 01666
33 size [function] [call site] 01667
33 copy [function] [call site] 01668
34 get_override [function] [call site] 01669
33 std::string::begin [function] [call site] 01670
33 std::string::end [function] [call site] 01671
33 std::back_inserter [function] [call site] 01672
33 std::vector::push_back [function] [call site] 01673
33 std::vector::data [function] [call site] 01674
33 std::string [function] [call site] 01675
33 std::string [function] [call site] 01676
33 RDKit::RWMol [function] [call site] 01677
33 RDKit::PeriodicTable::getTable [function] [call site] 01678
33 RDKit::Atom::Atom [function] [call site] 01679
34 RDKit::Atom::initAtom [function] [call site] 01680
33 RDKit::Atom::setIsotope [function] [call site] 01681
33 Atom*::setFormalCharge [function] [call site] 01682
33 BOOST_LOG [function] [call site] 01683
33 Atom*::setNumRadicalElectrons [function] [call site] 01684
33 Atom*::setNumExplicitHs [function] [call site] 01685
33 RDKit::FMCS::push_back [function] [call site] 01686
34 RDKit::FMCS::push_back [function] [call site] 01687
34 back [function] [call site] 01688
33 std::make_tuple [function] [call site] 01689
33 RDKit::FMCS::push_back [function] [call site] 01690
33 std::make_tuple [function] [call site] 01691
33 RDKit::FMCS::push_back [function] [call site] 01692
33 std::make_tuple [function] [call site] 01693
33 Atom*::setNoImplicit [function] [call site] 01694
33 std::vector::push_back [function] [call site] 01695
33 BOOST_LOG [function] [call site] 01696
33 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 01697
34 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 01698
33 std::set::find [function] [call site] 01699
33 std::make_pair [function] [call site] 01700
33 std::set::end [function] [call site] 01701
33 std::set::find [function] [call site] 01702
33 std::make_pair [function] [call site] 01703
33 std::set::end [function] [call site] 01704
33 std::set::insert [function] [call site] 01705
33 std::make_pair [function] [call site] 01706
33 RDKit::Bond::Bond [function] [call site] 01707
34 RDKit::Bond::initBond [function] [call site] 01708
33 BOOST_LOG [function] [call site] 01709
33 RDKit::Bond::Bond [function] [call site] 01710
33 Bond*::setIsAromatic [function] [call site] 01711
33 BOOST_LOG [function] [call site] 01712
33 FreeStructFromINCHI [function] [call site] 01713
33 RDKit::Bond::setBeginAtomIdx [function] [call site] 01714
33 RDKit::Bond::setEndAtomIdx [function] [call site] 01715
33 RDKit::QueryBond::setBondDir [function] [call site] 01716
33 RDKit::QueryBond::setBondDir [function] [call site] 01717
33 RDKit::QueryBond::setBondDir [function] [call site] 01718
33 RDKit::QueryBond::setBondDir [function] [call site] 01719
33 RDKit::ROMol::addBond [function] [call site] 01720
33 BOOST_LOG [function] [call site] 01721
33 Bond*::getBeginAtomIdx [function] [call site] 01722
33 RDKit::ROMol::getAtomWithIdx [function] [call site] 01723
34 URANGE_CHECK [function] [call site] 01724
34 RDKit::ROMol::getNumAtoms [function] [call site] 01725
34 boost::vertex [function] [call site] 01726
34 POSTCONDITION [function] [call site] 01727
33 Bond*::getBeginAtomIdx [function] [call site] 01728
33 Bond*::getEndAtomIdx [function] [call site] 01729
33 RDKit::ROMol::getAtomWithIdx [function] [call site] 01730
33 Bond*::getEndAtomIdx [function] [call site] 01731
33 RDKit::SubstanceGroup::getBondType [function] [call site] 01732
33 RDKit::Atom::Atom [function] [call site] 01733
33 Atom*::setAtomicNum [function] [call site] 01734
33 RDKit::Atom::setIsotope [function] [call site] 01735
33 RDKit::Bond::Bond [function] [call site] 01736
33 RDKit::Bond::setEndAtomIdx [function] [call site] 01737
33 RDKit::Bond::setBeginAtomIdx [function] [call site] 01738
33 RDKit::ROMol::addBond [function] [call site] 01739
33 RDKit::ROMol::updatePropertyCache [function] [call site] 01740
34 atoms [function] [call site] 01741
34 RDKit::ROMol::updatePropertyCache [function] [call site] 01742
35 atoms [function] [call site] 01743
35 RDKit::ROMol::updatePropertyCache [function] [call site] 01744
35 bonds [function] [call site] 01745
35 RDKit::ROMol::updatePropertyCache [function] [call site] 01746
34 bonds [function] [call site] 01747
34 RDKit::ROMol::updatePropertyCache [function] [call site] 01748
33 RDKit::Chirality::assignAtomCIPRanks [function] [call site] 01749
34 PRECONDITION [function] [call site] 01750
34 size [function] [call site] 01751
34 size [function] [call site] 01752
34 RDKit::ROMol::getNumAtoms [function] [call site] 01753
34 size [function] [call site] 01754
34 resize [function] [call site] 01755
35 rows [function] [call site] 01756
35 cols [function] [call site] 01757
35 RDKit::MinimalLib::parse_int_array [function] [call site] 01758
35 VERIFY [function] [call site] 01759
35 rows [function] [call site] 01760
35 MatrixReplacement::cols [function] [call site] 01761
35 matrix [function] [call site] 01762
35 VERIFY [function] [call site] 01763
35 rows [function] [call site] 01764
35 MatrixReplacement::cols [function] [call site] 01765
35 RDKit::MinimalLib::parse_int_array [function] [call site] 01766
35 VERIFY [function] [call site] 01767
35 size [function] [call site] 01768
35 matrix [function] [call site] 01769
35 VERIFY [function] [call site] 01770
35 size [function] [call site] 01771
34 RDKit::ROMol::getNumAtoms [function] [call site] 01772
34 RDKit::Chirality::buildCIPInvariants [function] [call site] 01773
35 PRECONDITION [function] [call site] 01774
35 size [function] [call site] 01775
35 RDKit::ROMol::getNumAtoms [function] [call site] 01776
35 RDKit::make_query_atoms [function] [call site] 01777
35 getIsotope [function] [call site] 01778
35 getIsotope [function] [call site] 01779
35 RDKit::PeriodicTable::getTable [function] [call site] 01780
35 getAtomicNum [function] [call site] 01781
35 getPropIfPresent [function] [call site] 01782
34 RDKit::Chirality::iterateCIPRanks [function] [call site] 01783
35 PRECONDITION [function] [call site] 01784
35 size [function] [call site] 01785
35 RDKit::ROMol::getNumAtoms [function] [call site] 01786
35 PRECONDITION [function] [call site] 01787
35 size [function] [call site] 01788
35 RDKit::ROMol::getNumAtoms [function] [call site] 01789
35 reserve [function] [call site] 01790
35 std::vector::reserve [function] [call site] 01791
35 size [function] [call site] 01792
35 std::vector::emplace_back [function] [call site] 01793
35 BOOST_LOG [function] [call site] 01794
35 BOOST_LOG [function] [call site] 01795
35 push_back [function] [call site] 01796
35 static_cast<int> [function] [call site] 01797
35 std::sort [function] [call site] 01798
35 std::vector::begin [function] [call site] 01799
35 std::vector::end [function] [call site] 01800
35 RDKit::Chirality::findSegmentsToResort [function] [call site] 01801
36 std::vector<std::pair<int, [call site] 01802
36 rdcast<unsigned [call site] 01803
36 size [function] [call site] 01804
36 std::vector<SortableCIPReference>::front [function] [call site] 01805
36 size [function] [call site] 01806
36 std::vector<std::pair<int, [call site] 01807
36 std::vector<std::pair<int, [call site] 01808
36 std::vector<std::pair<int, [call site] 01809
36 size [function] [call site] 01810
35 RDKit::Chirality::recomputeRanks [function] [call site] 01811
36 size [function] [call site] 01812
35 BOOST_LOG [function] [call site] 01813
35 BOOST_LOG [function] [call site] 01814
35 static_cast<int> [function] [call site] 01815
35 getAtomicNum [function] [call site] 01816
35 push_back [function] [call site] 01817
35 static_cast<int> [function] [call site] 01818
35 RDKit::Chirality::computeBondFeatures [function] [call site] 01819
36 resize [function] [call site] 01820
37 rows [function] [call site] 01821
37 cols [function] [call site] 01822
37 RDKit::MinimalLib::parse_int_array [function] [call site] 01823
37 VERIFY [function] [call site] 01824
37 rows [function] [call site] 01825
37 MatrixReplacement::cols [function] [call site] 01826
37 matrix [function] [call site] 01827
37 VERIFY [function] [call site] 01828
37 rows [function] [call site] 01829
37 MatrixReplacement::cols [function] [call site] 01830
37 RDKit::MinimalLib::parse_int_array [function] [call site] 01831
37 VERIFY [function] [call site] 01832
37 size [function] [call site] 01833
37 matrix [function] [call site] 01834
37 VERIFY [function] [call site] 01835
37 size [function] [call site] 01836
36 resize [function] [call site] 01837
37 rows [function] [call site] 01838
37 cols [function] [call site] 01839
37 RDKit::MinimalLib::parse_int_array [function] [call site] 01840
37 VERIFY [function] [call site] 01841
37 rows [function] [call site] 01842
37 MatrixReplacement::cols [function] [call site] 01843
37 matrix [function] [call site] 01844
37 VERIFY [function] [call site] 01845
37 rows [function] [call site] 01846
37 MatrixReplacement::cols [function] [call site] 01847
37 RDKit::MinimalLib::parse_int_array [function] [call site] 01848
37 VERIFY [function] [call site] 01849
37 size [function] [call site] 01850
37 matrix [function] [call site] 01851
37 VERIFY [function] [call site] 01852
37 size [function] [call site] 01853
36 ROMol::atomBonds [function] [call site] 01854
36 wrap_freefeat [function] [call site] 01855
37 RDKit::wrap [function] [call site] 01856
36 getBondType [function] [call site] 01857
36 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 01858
36 getTwiceBondType [function] [call site] 01859
35 std::vector::empty [function] [call site] 01860
35 static_cast<unsigned [call site] 01861
35 std::sort [function] [call site] 01862
35 JSMolList::insert [function] [call site] 01863
36 std::min [function] [call site] 01864
36 JSMolList::size [function] [call site] 01865
36 emplace [function] [call site] 01866
36 begin [function] [call site] 01867
36 RDDataManip::PyObjectManager::get [function] [call site] 01868
36 RDKit::ROMol::ROMol [function] [call site] 01869
36 JSMolList::size [function] [call site] 01870
35 boost::python::list_indexing_suite::append [function] [call site] 01871
36 push_back [function] [call site] 01872
35 hasQuery [function] [call site] 01873
35 JSMolList::insert [function] [call site] 01874
35 boost::python::list_indexing_suite::append [function] [call site] 01875
35 getTotalNumHs [function] [call site] 01876
35 std::sort [function] [call site] 01877
35 std::vector::begin [function] [call site] 01878
35 std::vector::begin [function] [call site] 01879
35 RDKit::Chirality::findSegmentsToResort [function] [call site] 01880
35 RDKit::Chirality::recomputeRanks [function] [call site] 01881
35 static_cast<unsigned [call site] 01882
35 resize [function] [call site] 01883
35 BOOST_LOG [function] [call site] 01884
35 BOOST_LOG [function] [call site] 01885
35 RDKit::Chirality::debugVect [function] [call site] 01886
36 std::vector<T>::begin [function] [call site] 01887
36 std::vector<T>::end [function] [call site] 01888
36 BOOST_LOG [function] [call site] 01889
36 std::stringstream::str [function] [call site] 01890
34 RDKit::Canon::chiralRankMolAtoms [function] [call site] 01891
35 RDKit::ROMol::getNumAtoms [function] [call site] 01892
35 ROMol::getRingInfo [function] [call site] 01893
35 RDKit::MolOps::fastFindRings [function] [call site] 01894
36 ROMol::getRingInfo [function] [call site] 01895
36 ROMol::getRingInfo [function] [call site] 01896
36 ROMol::getRingInfo [function] [call site] 01897
36 resize [function] [call site] 01898
37 rows [function] [call site] 01899
37 cols [function] [call site] 01900
37 RDKit::MinimalLib::parse_int_array [function] [call site] 01901
37 VERIFY [function] [call site] 01902
37 rows [function] [call site] 01903
37 MatrixReplacement::cols [function] [call site] 01904
37 matrix [function] [call site] 01905
37 VERIFY [function] [call site] 01906
37 rows [function] [call site] 01907
37 MatrixReplacement::cols [function] [call site] 01908
37 RDKit::MinimalLib::parse_int_array [function] [call site] 01909
37 VERIFY [function] [call site] 01910
37 size [function] [call site] 01911
37 matrix [function] [call site] 01912
37 VERIFY [function] [call site] 01913
37 size [function] [call site] 01914
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 01915
36 RDKit::MolOps::_DFS [function] [call site] 01916
37 PRECONDITION [function] [call site] 01917
37 PRECONDITION [function] [call site] 01918
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01919
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01920
37 std::vector<const [call site] 01921
37 ROMol::atomNeighbors [function] [call site] 01922
37 getDegree [function] [call site] 01923
37 getIdx [function] [call site] 01924
37 RDKit::MolOps::_DFS [function] [call site] 01925
37 getIdx [function] [call site] 01926
37 std::find [function] [call site] 01927
37 std::vector<const [call site] 01928
37 std::vector<const [call site] 01929
37 std::vector<const [call site] 01930
37 getIdx [function] [call site] 01931
37 RDKit::FMCS::push_back [function] [call site] 01932
38 RDKit::FMCS::push_back [function] [call site] 01933
38 back [function] [call site] 01934
37 getIdx [function] [call site] 01935
37 RDKit::FMCS::push_back [function] [call site] 01936
37 RDKit::FMCS::push_back [function] [call site] 01937
38 RDKit::FMCS::push_back [function] [call site] 01938
38 back [function] [call site] 01939
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01940
37 std::vector<const [call site] 01941
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 01942
36 FindRings::storeRingsInfo [function] [call site] 01943
37 FindRings::storeRingInfo [function] [call site] 01944
38 RingUtils::convertToBonds [function] [call site] 01945
39 rdcast<unsigned [call site] 01946
39 size [function] [call site] 01947
39 resize [function] [call site] 01948
40 rows [function] [call site] 01949
40 cols [function] [call site] 01950
40 RDKit::MinimalLib::parse_int_array [function] [call site] 01951
40 VERIFY [function] [call site] 01952
40 rows [function] [call site] 01953
40 MatrixReplacement::cols [function] [call site] 01954
40 matrix [function] [call site] 01955
40 VERIFY [function] [call site] 01956
40 rows [function] [call site] 01957
40 MatrixReplacement::cols [function] [call site] 01958
40 RDKit::MinimalLib::parse_int_array [function] [call site] 01959
40 VERIFY [function] [call site] 01960
40 size [function] [call site] 01961
40 matrix [function] [call site] 01962
40 VERIFY [function] [call site] 01963
40 size [function] [call site] 01964
39 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 01965
40 const_cast<Bond [call site] 01966
40 static_cast<const [call site] 01967
39 ValueErrorException [function] [call site] 01968
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01969
39 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 01970
39 ValueErrorException [function] [call site] 01971
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 01972
38 ROMol::getRingInfo [function] [call site] 01973
35 resize [function] [call site] 01974
36 rows [function] [call site] 01975
36 cols [function] [call site] 01976
36 RDKit::MinimalLib::parse_int_array [function] [call site] 01977
36 VERIFY [function] [call site] 01978
36 rows [function] [call site] 01979
36 MatrixReplacement::cols [function] [call site] 01980
36 matrix [function] [call site] 01981
36 VERIFY [function] [call site] 01982
36 rows [function] [call site] 01983
36 MatrixReplacement::cols [function] [call site] 01984
36 RDKit::MinimalLib::parse_int_array [function] [call site] 01985
36 VERIFY [function] [call site] 01986
36 size [function] [call site] 01987
36 matrix [function] [call site] 01988
36 VERIFY [function] [call site] 01989
36 size [function] [call site] 01990
35 RDKit::ROMol::getNumAtoms [function] [call site] 01991
35 RDKit::ROMol::getNumAtoms [function] [call site] 01992
35 RDKit::Canon::detail::initChiralCanonAtoms [function] [call site] 01993
36 RDKit::ROMol::getNumAtoms [function] [call site] 01994
36 basicInitCanonAtom [function] [call site] 01995
36 getChiralBonds [function] [call site] 01996
35 std::vector::front [function] [call site] 01997
35 std::make_unique<int[]> [function] [call site] 01998
35 RDKit::ROMol::getNumAtoms [function] [call site] 01999
35 RDKit::Canon::detail::rankWithFunctor [function] [call site] 02000
36 PRECONDITION [function] [call site] 02001
36 std::make_unique<int[]> [function] [call site] 02002
36 std::make_unique<int[]> [function] [call site] 02003
36 std::make_unique<int[]> [function] [call site] 02004
36 memset [function] [call site] 02005
36 RDDataManip::PyObjectManager::get [function] [call site] 02006
36 std::make_unique<char[]> [function] [call site] 02007
36 memset [function] [call site] 02008
36 RDDataManip::PyObjectManager::get [function] [call site] 02009
36 CreateSinglePartition [function] [call site] 02010
36 RDDataManip::PyObjectManager::get [function] [call site] 02011
36 RDKit::ROMol::getNumAtoms [function] [call site] 02012
36 ActivatePartitions [function] [call site] 02013
36 RDDataManip::PyObjectManager::get [function] [call site] 02014
36 RDDataManip::PyObjectManager::get [function] [call site] 02015
36 RDDataManip::PyObjectManager::get [function] [call site] 02016
36 RDKit::ROMol::getNumAtoms [function] [call site] 02017
36 RefinePartitions [function] [call site] 02018
36 RDDataManip::PyObjectManager::get [function] [call site] 02019
36 RDDataManip::PyObjectManager::get [function] [call site] 02020
36 RDDataManip::PyObjectManager::get [function] [call site] 02021
36 RDDataManip::PyObjectManager::get [function] [call site] 02022
36 RDKit::ROMol::getNumAtoms [function] [call site] 02023
36 ActivatePartitions [function] [call site] 02024
36 RDDataManip::PyObjectManager::get [function] [call site] 02025
36 RDDataManip::PyObjectManager::get [function] [call site] 02026
36 RDDataManip::PyObjectManager::get [function] [call site] 02027
36 RefinePartitions [function] [call site] 02028
36 RDDataManip::PyObjectManager::get [function] [call site] 02029
36 RDDataManip::PyObjectManager::get [function] [call site] 02030
36 RDDataManip::PyObjectManager::get [function] [call site] 02031
36 RDDataManip::PyObjectManager::get [function] [call site] 02032
36 RDKit::ROMol::getNumAtoms [function] [call site] 02033
36 ROMol::getRingInfo [function] [call site] 02034
36 RDKit::isInitialized [function] [call site] 02035
36 RDKit::RingInfo::numAtomRings [function] [call site] 02036
36 RDKit::isInitialized [function] [call site] 02037
36 RDKit::RingInfo::numAtomRings [function] [call site] 02038
36 static_cast<float> [function] [call site] 02039
36 compareRingAtomsConcerningNumNeighbors [function] [call site] 02040
36 ActivatePartitions [function] [call site] 02041
36 RDDataManip::PyObjectManager::get [function] [call site] 02042
36 RDDataManip::PyObjectManager::get [function] [call site] 02043
36 RDDataManip::PyObjectManager::get [function] [call site] 02044
36 RefinePartitions [function] [call site] 02045
36 RDDataManip::PyObjectManager::get [function] [call site] 02046
36 RDDataManip::PyObjectManager::get [function] [call site] 02047
36 RDDataManip::PyObjectManager::get [function] [call site] 02048
36 RDDataManip::PyObjectManager::get [function] [call site] 02049
36 RDKit::ROMol::getNumAtoms [function] [call site] 02050
36 BreakTies [function] [call site] 02051
36 RDDataManip::PyObjectManager::get [function] [call site] 02052
36 RDDataManip::PyObjectManager::get [function] [call site] 02053
36 RDDataManip::PyObjectManager::get [function] [call site] 02054
36 RDDataManip::PyObjectManager::get [function] [call site] 02055
36 RDKit::ROMol::getNumAtoms [function] [call site] 02056
35 RDDataManip::PyObjectManager::get [function] [call site] 02057
35 RDKit::ROMol::getNumAtoms [function] [call site] 02058
35 ROMol::getRingInfo [function] [call site] 02059
34 setProp [function] [call site] 02060
33 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02061
33 BOOST_LOG [function] [call site] 02062
33 RWMol*::atomBonds [function] [call site] 02063
33 RDKit::ROMol::getAtomWithIdx [function] [call site] 02064
33 RDKit::SubstanceGroup::getBondType [function] [call site] 02065
33 RDKit::SubstanceGroup::getBondType [function] [call site] 02066
33 RDKit::Bond::getOtherAtomIdx [function] [call site] 02067
34 PRECONDITION [function] [call site] 02068
33 std::make_pair [function] [call site] 02069
33 BOOST_LOG [function] [call site] 02070
33 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02071
33 auto::getBeginAtomIdx [function] [call site] 02072
33 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02073
33 auto::getBeginAtomIdx [function] [call site] 02074
33 RDKit::FMCS::push_back [function] [call site] 02075
34 RDKit::FMCS::push_back [function] [call site] 02076
34 back [function] [call site] 02077
33 std::make_pair [function] [call site] 02078
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02079
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02080
33 RDKit::FMCS::push_back [function] [call site] 02081
33 std::make_pair [function] [call site] 02082
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02083
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02084
33 findBondPairs [function] [call site] 02085
33 findBondPairs [function] [call site] 02086
33 auto::getBeginAtomIdx [function] [call site] 02087
33 auto::getBeginAtomIdx [function] [call site] 02088
33 auto::setStereo [function] [call site] 02089
33 RDKit::FMCS::push_back [function] [call site] 02090
33 std::make_pair [function] [call site] 02091
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02092
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02093
33 RDKit::FMCS::push_back [function] [call site] 02094
33 std::make_pair [function] [call site] 02095
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02096
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02097
33 auto::setStereo [function] [call site] 02098
33 RDKit::FMCS::push_back [function] [call site] 02099
33 std::make_pair [function] [call site] 02100
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02101
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02102
33 RDKit::FMCS::push_back [function] [call site] 02103
33 std::make_pair [function] [call site] 02104
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02105
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02106
33 auto::setStereo [function] [call site] 02107
33 auto::setStereo [function] [call site] 02108
33 auto::getStereoAtoms [function] [call site] 02109
33 auto::getStereoAtoms [function] [call site] 02110
33 RDKit::ROMol::getAtomWithIdx [function] [call site] 02111
33 RDKit::Atom::getDegree [function] [call site] 02112
34 getOwningMol [function] [call site] 02113
33 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02114
33 std::list::push_back [function] [call site] 02115
33 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02116
33 RDKit::Atom::getPerturbationOrder [function] [call site] 02117
34 getOwningMol [function] [call site] 02118
34 RDKit::FMCS::push_back [function] [call site] 02119
35 RDKit::FMCS::push_back [function] [call site] 02120
35 back [function] [call site] 02121
34 getIdx [function] [call site] 02122
34 static_cast<int> [function] [call site] 02123
34 countSwapsToInterconvert [function] [call site] 02124
33 Atom*::setChiralTag [function] [call site] 02125
33 Atom*::setChiralTag [function] [call site] 02126
33 RDKit::Bond::invertChirality [function] [call site] 02127
34 getStereo [function] [call site] 02128
34 setStereo [function] [call site] 02129
34 setStereo [function] [call site] 02130
33 BOOST_LOG [function] [call site] 02131
33 BOOST_LOG [function] [call site] 02132
33 RDKit::assignBondDirs [function] [call site] 02133
34 std::set::insert [function] [call site] 02134
34 std::set::insert [function] [call site] 02135
34 std::set::insert [function] [call site] 02136
34 std::set::insert [function] [call site] 02137
34 std::set::empty [function] [call site] 02138
34 RDPickers::empty [function] [call site] 02139
34 RDPickers::empty [function] [call site] 02140
34 RDKit::ConcurrentQueue<E>::push [function] [call site] 02141
35 wait [function] [call site] 02142
35 at [function] [call site] 02143
35 notify_all [function] [call site] 02144
34 std::make_pair [function] [call site] 02145
34 std::set::begin [function] [call site] 02146
34 Eigen::internal::tuple_impl::tie [function] [call site] 02147
34 RDKit::FMCS::front [function] [call site] 02148
35 RDKit::FMCS::front [function] [call site] 02149
34 RDKit::ConcurrentQueue<E>::pop [function] [call site] 02150
35 wait [function] [call site] 02151
35 at [function] [call site] 02152
35 notify_all [function] [call site] 02153
34 RDKit::ROMol::getBondWithIdx [function] [call site] 02154
35 const_cast<Bond [call site] 02155
35 static_cast<const [call site] 02156
34 RDKit::Atropisomers::getBondDir [function] [call site] 02157
34 RDKit::Atropisomers::getBondDir [function] [call site] 02158
34 RDKit::QueryBond::setBondDir [function] [call site] 02159
34 std::set::find [function] [call site] 02160
34 std::set::end [function] [call site] 02161
34 std::set::erase [function] [call site] 02162
34 RDKit::ROMol::getBondWithIdx [function] [call site] 02163
34 RDKit::Atropisomers::getBondDir [function] [call site] 02164
34 RDKit::Atropisomers::getBondDir [function] [call site] 02165
34 RDKit::ConcurrentQueue<E>::push [function] [call site] 02166
34 std::make_pair [function] [call site] 02167
34 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02168
33 BOOST_LOG [function] [call site] 02169
33 FreeStructFromINCHI [function] [call site] 02170
33 RDKit::cleanUp [function] [call site] 02171
34 RDKit::ROMol::beginAtoms [function] [call site] 02172
35 AtomIterator [function] [call site] 02173
34 RDKit::ROMol::endAtoms [function] [call site] 02174
35 AtomIterator [function] [call site] 02175
35 RDKit::ROMol::getNumAtoms [function] [call site] 02176
34 getAtomicNum [function] [call site] 02177
34 calcExplicitValence [function] [call site] 02178
34 RDKit::_Valence4NCleanUp1 [function] [call site] 02179
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02180
35 RDKit::MolOps::getFormalCharge [function] [call site] 02181
35 RDKit::Atom::calcExplicitValence [function] [call site] 02182
36 calculateExplicitValence [function] [call site] 02183
35 Atom*::setAtomicNum [function] [call site] 02184
35 Atom*::setFormalCharge [function] [call site] 02185
35 RDKit::RWMol [function] [call site] 02186
35 RDKit::ROMol::addAtom [function] [call site] 02187
36 PRECONDITION [function] [call site] 02188
36 PRECONDITION [function] [call site] 02189
36 Atom*::hasOwningMol [function] [call site] 02190
36 Atom*::getOwningMol [function] [call site] 02191
36 RDKit::QueryBond::copy [function] [call site] 02192
36 RDKit::Conformer::setOwningMol [function] [call site] 02193
36 boost::add_vertex [function] [call site] 02194
36 Atom*::setIdx [function] [call site] 02195
36 replaceAtomBookmark [function] [call site] 02196
36 setAtomPos [function] [call site] 02197
36 RDGeom::Point3D [function] [call site] 02198
36 rdcast<unsigned [call site] 02199
35 RDKit::Atom::Atom [function] [call site] 02200
35 RDKit::ROMol::addAtom [function] [call site] 02201
35 RDKit::Atom::Atom [function] [call site] 02202
35 RDKit::ROMol::addAtom [function] [call site] 02203
35 RDKit::Atom::Atom [function] [call site] 02204
35 RDKit::ROMol::addAtom [function] [call site] 02205
35 RDKit::Atom::Atom [function] [call site] 02206
35 RDKit::ROMol::addAtom [function] [call site] 02207
35 RDKit::Atom::Atom [function] [call site] 02208
35 RDKit::ROMol::addBond [function] [call site] 02209
36 PRECONDITION [function] [call site] 02210
36 PRECONDITION [function] [call site] 02211
36 Bond*::hasOwningMol [function] [call site] 02212
36 Bond*::getOwningMol [function] [call site] 02213
36 URANGE_CHECK [function] [call site] 02214
36 Bond*::getBeginAtomIdx [function] [call site] 02215
36 RDKit::ROMol::getNumAtoms [function] [call site] 02216
36 URANGE_CHECK [function] [call site] 02217
36 Bond*::getEndAtomIdx [function] [call site] 02218
36 RDKit::ROMol::getNumAtoms [function] [call site] 02219
36 PRECONDITION [function] [call site] 02220
36 Bond*::getBeginAtomIdx [function] [call site] 02221
36 Bond*::getEndAtomIdx [function] [call site] 02222
36 PRECONDITION [function] [call site] 02223
36 RDKit::Chirality::detail::pickBondToWedge [function] [call site] 02224
36 Bond*::getBeginAtomIdx [function] [call site] 02225
36 Bond*::getEndAtomIdx [function] [call site] 02226
36 RDKit::QueryBond::copy [function] [call site] 02227
36 RDKit::Conformer::setOwningMol [function] [call site] 02228
36 CHECK_INVARIANT [function] [call site] 02229
36 Bond*::setIdx [function] [call site] 02230
35 RDKit::ROMol::addBond [function] [call site] 02231
35 RDKit::ROMol::addBond [function] [call site] 02232
35 RDKit::ROMol::addBond [function] [call site] 02233
35 RDKit::ROMol::addBond [function] [call site] 02234
35 RDKit::SubstructMatch [function] [call site] 02235
35 size [function] [call site] 02236
35 Atom*::setAtomicNum [function] [call site] 02237
35 Atom*::setFormalCharge [function] [call site] 02238
35 DemoContainer::begin [function] [call site] 02239
36 DemoContainer::begin [function] [call site] 02240
35 boost::python::list_indexing_suite::append [function] [call site] 02241
36 push_back [function] [call site] 02242
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02243
36 const_cast<Bond [call site] 02244
36 static_cast<const [call site] 02245
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02246
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02247
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02248
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02249
35 Atom*::setAtomicNum [function] [call site] 02250
35 Atom*::setFormalCharge [function] [call site] 02251
34 getFormalCharge [function] [call site] 02252
34 RDKit::_Valence4NCleanUp2 [function] [call site] 02253
35 RDKit::findAlternatingBonds [function] [call site] 02254
36 std::set<int>::clear [function] [call site] 02255
36 std::stack<Bond [call site] 02256
36 std::stack<Bond [call site] 02257
36 std::set<int>::insert [function] [call site] 02258
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02259
36 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02260
36 RDKit::SubstanceGroup::getBondType [function] [call site] 02261
36 RDKit::MolOps::getFormalCharge [function] [call site] 02262
36 size [function] [call site] 02263
36 size [function] [call site] 02264
36 std::stack<Bond [call site] 02265
36 std::stack<Bond [call site] 02266
36 std::stack<Bond [call site] 02267
36 Eigen::internal::tuple_impl::tie [function] [call site] 02268
36 RDKit::ROMol::getAtomNeighbors [function] [call site] 02269
37 PRECONDITION [function] [call site] 02270
37 PRECONDITION [function] [call site] 02271
37 Atom*::getOwningMol [function] [call site] 02272
37 boost::adjacent_vertices [function] [call site] 02273
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02274
36 std::set<int>::find [function] [call site] 02275
36 std::set<int>::end [function] [call site] 02276
36 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02277
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02278
36 RDKit::SubstanceGroup::getBondType [function] [call site] 02279
36 RDKit::findAlternatingBonds [function] [call site] 02280
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 02281
36 RDKit::SubstanceGroup::getBondType [function] [call site] 02282
36 RDKit::findAlternatingBonds [function] [call site] 02283
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 02284
36 std::stack<Bond [call site] 02285
35 std::stack::top [function] [call site] 02286
35 Atom*::setFormalCharge [function] [call site] 02287
35 Atom*::setFormalCharge [function] [call site] 02288
34 getFormalCharge [function] [call site] 02289
34 getIsAromatic [function] [call site] 02290
34 setIsAromatic [function] [call site] 02291
34 calcExplicitValence [function] [call site] 02292
34 RDKit::_Valence5NCleanUp6 [function] [call site] 02293
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02294
35 RDKit::MolOps::getFormalCharge [function] [call site] 02295
35 RDKit::Atom::calcExplicitValence [function] [call site] 02296
35 Atom*::setAtomicNum [function] [call site] 02297
35 RDKit::RWMol [function] [call site] 02298
35 RDKit::ROMol::addAtom [function] [call site] 02299
35 RDKit::Atom::Atom [function] [call site] 02300
35 RDKit::ROMol::addAtom [function] [call site] 02301
35 RDKit::Atom::Atom [function] [call site] 02302
35 RDKit::ROMol::addAtom [function] [call site] 02303
35 RDKit::Atom::Atom [function] [call site] 02304
35 RDKit::ROMol::addAtom [function] [call site] 02305
35 RDKit::Atom::Atom [function] [call site] 02306
35 RDKit::ROMol::addAtom [function] [call site] 02307
35 RDKit::Atom::Atom [function] [call site] 02308
35 RDKit::ROMol::addAtom [function] [call site] 02309
35 RDKit::Atom::Atom [function] [call site] 02310
35 RDKit::ROMol::addAtom [function] [call site] 02311
35 RDKit::Atom::Atom [function] [call site] 02312
35 RDKit::ROMol::addBond [function] [call site] 02313
35 RDKit::ROMol::addBond [function] [call site] 02314
35 RDKit::ROMol::addBond [function] [call site] 02315
35 RDKit::ROMol::addBond [function] [call site] 02316
35 RDKit::ROMol::addBond [function] [call site] 02317
35 RDKit::ROMol::addBond [function] [call site] 02318
35 RDKit::ROMol::addBond [function] [call site] 02319
35 RDKit::SubstructMatch [function] [call site] 02320
35 size [function] [call site] 02321
35 Atom*::setAtomicNum [function] [call site] 02322
35 DemoContainer::begin [function] [call site] 02323
35 boost::python::list_indexing_suite::append [function] [call site] 02324
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02325
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02326
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02327
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02328
35 Atom*::setAtomicNum [function] [call site] 02329
35 Atom*::setFormalCharge [function] [call site] 02330
34 RDKit::_Valence5NCleanUp7 [function] [call site] 02331
35 RDKit::findAlternatingBonds [function] [call site] 02332
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02333
35 RDKit::MolOps::getFormalCharge [function] [call site] 02334
35 RDKit::Atom::calcExplicitValence [function] [call site] 02335
35 Atom*::setAtomicNum [function] [call site] 02336
35 RDKit::RWMol [function] [call site] 02337
35 RDKit::ROMol::addAtom [function] [call site] 02338
35 RDKit::Atom::Atom [function] [call site] 02339
35 RDKit::ROMol::addAtom [function] [call site] 02340
35 RDKit::Atom::Atom [function] [call site] 02341
35 RDKit::ROMol::addAtom [function] [call site] 02342
35 RDKit::Atom::Atom [function] [call site] 02343
35 RDKit::ROMol::addAtom [function] [call site] 02344
35 RDKit::Atom::Atom [function] [call site] 02345
35 RDKit::ROMol::addAtom [function] [call site] 02346
35 RDKit::Atom::Atom [function] [call site] 02347
35 RDKit::ROMol::addAtom [function] [call site] 02348
35 RDKit::Atom::Atom [function] [call site] 02349
35 RDKit::ROMol::addAtom [function] [call site] 02350
35 RDKit::Atom::Atom [function] [call site] 02351
35 RDKit::ROMol::addBond [function] [call site] 02352
35 RDKit::ROMol::addBond [function] [call site] 02353
35 RDKit::ROMol::addBond [function] [call site] 02354
35 RDKit::ROMol::addBond [function] [call site] 02355
35 RDKit::ROMol::addBond [function] [call site] 02356
35 RDKit::ROMol::addBond [function] [call site] 02357
35 RDKit::ROMol::addBond [function] [call site] 02358
35 RDKit::SubstructMatch [function] [call site] 02359
35 size [function] [call site] 02360
35 Atom*::setAtomicNum [function] [call site] 02361
35 DemoContainer::begin [function] [call site] 02362
35 boost::python::list_indexing_suite::append [function] [call site] 02363
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02364
35 std::stack::empty [function] [call site] 02365
35 std::stack::top [function] [call site] 02366
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02367
35 RDKit::QueryBond::setBondType [function] [call site] 02368
35 RDKit::QueryBond::setBondType [function] [call site] 02369
35 std::stack::pop [function] [call site] 02370
35 Atom*::setFormalCharge [function] [call site] 02371
35 Atom*::setAtomicNum [function] [call site] 02372
34 RDKit::_Valence5NCleanUp8 [function] [call site] 02373
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02374
35 RDKit::MolOps::getFormalCharge [function] [call site] 02375
35 RDKit::Atom::calcExplicitValence [function] [call site] 02376
35 Atom*::setAtomicNum [function] [call site] 02377
35 RDKit::RWMol [function] [call site] 02378
35 RDKit::ROMol::addAtom [function] [call site] 02379
35 RDKit::Atom::Atom [function] [call site] 02380
35 RDKit::ROMol::addAtom [function] [call site] 02381
35 RDKit::Atom::Atom [function] [call site] 02382
35 RDKit::ROMol::addAtom [function] [call site] 02383
35 RDKit::Atom::Atom [function] [call site] 02384
35 RDKit::ROMol::addAtom [function] [call site] 02385
35 RDKit::Atom::Atom [function] [call site] 02386
35 RDKit::ROMol::addAtom [function] [call site] 02387
35 RDKit::Atom::Atom [function] [call site] 02388
35 RDKit::ROMol::addAtom [function] [call site] 02389
35 RDKit::Atom::Atom [function] [call site] 02390
35 RDKit::ROMol::addBond [function] [call site] 02391
35 RDKit::ROMol::addBond [function] [call site] 02392
35 RDKit::ROMol::addBond [function] [call site] 02393
35 RDKit::ROMol::addBond [function] [call site] 02394
35 RDKit::ROMol::addBond [function] [call site] 02395
35 RDKit::ROMol::addBond [function] [call site] 02396
35 RDKit::SubstructMatch [function] [call site] 02397
35 size [function] [call site] 02398
35 Atom*::setAtomicNum [function] [call site] 02399
35 DemoContainer::begin [function] [call site] 02400
35 boost::python::list_indexing_suite::append [function] [call site] 02401
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02402
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02403
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02404
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02405
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02406
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02407
36 URANGE_CHECK [function] [call site] 02408
36 RDKit::ROMol::getNumAtoms [function] [call site] 02409
36 boost::vertex [function] [call site] 02410
36 POSTCONDITION [function] [call site] 02411
35 Atom*::setAtomicNum [function] [call site] 02412
35 Atom*::setFormalCharge [function] [call site] 02413
34 RDKit::_Valence5NCleanUp9 [function] [call site] 02414
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02415
35 RDKit::MolOps::getFormalCharge [function] [call site] 02416
35 RDKit::Atom::calcExplicitValence [function] [call site] 02417
35 Atom*::setAtomicNum [function] [call site] 02418
35 RDKit::RWMol [function] [call site] 02419
35 RDKit::ROMol::addAtom [function] [call site] 02420
35 RDKit::Atom::Atom [function] [call site] 02421
35 RDKit::ROMol::addAtom [function] [call site] 02422
35 RDKit::Atom::Atom [function] [call site] 02423
35 RDKit::ROMol::addAtom [function] [call site] 02424
35 RDKit::Atom::Atom [function] [call site] 02425
35 RDKit::ROMol::addAtom [function] [call site] 02426
35 RDKit::Atom::Atom [function] [call site] 02427
35 RDKit::ROMol::addAtom [function] [call site] 02428
35 RDKit::Atom::Atom [function] [call site] 02429
35 RDKit::ROMol::addAtom [function] [call site] 02430
35 RDKit::Atom::Atom [function] [call site] 02431
35 RDKit::ROMol::addBond [function] [call site] 02432
35 RDKit::ROMol::addBond [function] [call site] 02433
35 RDKit::ROMol::addBond [function] [call site] 02434
35 RDKit::ROMol::addBond [function] [call site] 02435
35 RDKit::ROMol::addBond [function] [call site] 02436
35 RDKit::ROMol::addBond [function] [call site] 02437
35 RDKit::SubstructMatch [function] [call site] 02438
35 size [function] [call site] 02439
35 Atom*::setAtomicNum [function] [call site] 02440
35 DemoContainer::begin [function] [call site] 02441
35 boost::python::list_indexing_suite::append [function] [call site] 02442
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02443
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02444
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02445
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02446
35 Atom*::setAtomicNum [function] [call site] 02447
35 Atom*::setFormalCharge [function] [call site] 02448
34 RDKit::_Valence5NCleanUpA [function] [call site] 02449
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02450
35 RDKit::MolOps::getFormalCharge [function] [call site] 02451
35 RDKit::Atom::calcExplicitValence [function] [call site] 02452
35 RDKit::RWMol [function] [call site] 02453
35 RDKit::ROMol::addAtom [function] [call site] 02454
35 RDKit::Atom::Atom [function] [call site] 02455
35 RDKit::ROMol::addAtom [function] [call site] 02456
35 RDKit::Atom::Atom [function] [call site] 02457
35 RDKit::ROMol::addBond [function] [call site] 02458
35 RDKit::SubstructMatch [function] [call site] 02459
35 size [function] [call site] 02460
35 static_cast<int> [function] [call site] 02461
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02462
35 static_cast<int> [function] [call site] 02463
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02464
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02465
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02466
35 RDKit::findAlternatingBonds [function] [call site] 02467
35 std::stack::empty [function] [call site] 02468
35 size [function] [call site] 02469
35 size [function] [call site] 02470
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02471
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02472
35 std::stack::empty [function] [call site] 02473
35 std::stack::empty [function] [call site] 02474
35 std::stack::top [function] [call site] 02475
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02476
35 RDKit::QueryBond::setBondType [function] [call site] 02477
35 RDKit::QueryBond::setBondType [function] [call site] 02478
35 std::stack::pop [function] [call site] 02479
35 Atom*::setFormalCharge [function] [call site] 02480
35 RDKit::Atom::calcExplicitValence [function] [call site] 02481
34 RDKit::_Valence5NCleanUp1 [function] [call site] 02482
35 RDKit::findAlternatingBonds [function] [call site] 02483
35 Atom*::setFormalCharge [function] [call site] 02484
35 RDKit::Atom::calcExplicitValence [function] [call site] 02485
35 std::stack::empty [function] [call site] 02486
35 std::stack::top [function] [call site] 02487
35 std::stack::top [function] [call site] 02488
35 std::stack::top [function] [call site] 02489
35 std::stack::pop [function] [call site] 02490
35 Atom*::setFormalCharge [function] [call site] 02491
34 RDKit::_Valence5NCleanUp2 [function] [call site] 02492
35 RDKit::findAlternatingBonds [function] [call site] 02493
35 std::stack::top [function] [call site] 02494
35 RDKit::QueryBond::setBondType [function] [call site] 02495
35 Bond*::getBeginAtomIdx [function] [call site] 02496
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02497
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02498
35 Bond*::getEndAtomIdx [function] [call site] 02499
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02500
35 Bond*::getBeginAtomIdx [function] [call site] 02501
35 std::stack::pop [function] [call site] 02502
35 std::stack::top [function] [call site] 02503
35 Atom*::setFormalCharge [function] [call site] 02504
35 RDKit::Atom::calcExplicitValence [function] [call site] 02505
35 RDKit::Atom::calcExplicitValence [function] [call site] 02506
34 RDKit::_Valence5NCleanUp3 [function] [call site] 02507
35 RDKit::findAlternatingBonds [function] [call site] 02508
35 RDKit::findAlternatingBonds [function] [call site] 02509
35 Atom*::setFormalCharge [function] [call site] 02510
35 RDKit::Atom::calcExplicitValence [function] [call site] 02511
35 std::stack::top [function] [call site] 02512
35 Atom*::setFormalCharge [function] [call site] 02513
35 RDKit::Atom::calcExplicitValence [function] [call site] 02514
34 RDKit::_Valence5NCleanUp4 [function] [call site] 02515
35 Eigen::internal::tuple_impl::tie [function] [call site] 02516
35 RDKit::ROMol::getAtomNeighbors [function] [call site] 02517
36 PRECONDITION [function] [call site] 02518
36 PRECONDITION [function] [call site] 02519
36 Atom*::getOwningMol [function] [call site] 02520
36 boost::adjacent_vertices [function] [call site] 02521
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02522
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02523
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02524
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02525
35 RDKit::MolOps::getFormalCharge [function] [call site] 02526
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02527
35 setFormalCharge [function] [call site] 02528
35 setFormalCharge [function] [call site] 02529
35 setBondType [function] [call site] 02530
35 setBondType [function] [call site] 02531
35 Eigen::internal::tuple_impl::tie [function] [call site] 02532
35 RDKit::ROMol::getVertices [function] [call site] 02533
36 boost::vertices [function] [call site] 02534
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02535
36 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02536
35 RDKit::MolOps::getFormalCharge [function] [call site] 02537
36 RDKit::ROMol::beginAtoms [function] [call site] 02538
36 RDKit::ROMol::endAtoms [function] [call site] 02539
36 RDKit::MolOps::getFormalCharge [function] [call site] 02540
35 Eigen::internal::tuple_impl::tie [function] [call site] 02541
35 RDKit::ROMol::getAtomNeighbors [function] [call site] 02542
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02543
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02544
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02545
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02546
35 RDKit::MolOps::getFormalCharge [function] [call site] 02547
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02548
35 Atom*::setFormalCharge [function] [call site] 02549
35 Atom*::setFormalCharge [function] [call site] 02550
35 RDKit::QueryBond::setBondType [function] [call site] 02551
35 Atom*::setFormalCharge [function] [call site] 02552
34 RDKit::_Valence5NCleanUp5 [function] [call site] 02553
35 PRECONDITION [function] [call site] 02554
35 RDKit::findAlternatingBonds [function] [call site] 02555
35 RDKit::findAlternatingBonds [function] [call site] 02556
35 CHECK_INVARIANT [function] [call site] 02557
35 getFormalCharge [function] [call site] 02558
35 setFormalCharge [function] [call site] 02559
35 setNumExplicitHs [function] [call site] 02560
35 Atom*::setFormalCharge [function] [call site] 02561
35 empty [function] [call site] 02562
35 top [function] [call site] 02563
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02564
35 RDKit::QueryBond::setBondType [function] [call site] 02565
35 RDKit::QueryBond::setBondType [function] [call site] 02566
35 pop [function] [call site] 02567
35 Atom*::setNumExplicitHs [function] [call site] 02568
35 Atom*::setFormalCharge [function] [call site] 02569
35 setFormalCharge [function] [call site] 02570
35 calcExplicitValence [function] [call site] 02571
35 RDKit::Atom::calcExplicitValence [function] [call site] 02572
34 RDKit::_Valence5NCleanUp5 [function] [call site] 02573
34 RDKit::_Valence5NCleanUp5 [function] [call site] 02574
34 RDKit::_Valence5NCleanUp5 [function] [call site] 02575
34 RDKit::_Valence5NCleanUpB [function] [call site] 02576
35 RDKit::findAlternatingBonds [function] [call site] 02577
35 Atom*::setFormalCharge [function] [call site] 02578
35 RDKit::Atom::calcExplicitValence [function] [call site] 02579
35 std::stack::top [function] [call site] 02580
35 Atom*::setFormalCharge [function] [call site] 02581
35 RDKit::Atom::calcExplicitValence [function] [call site] 02582
34 setIsAromatic [function] [call site] 02583
34 calcExplicitValence [function] [call site] 02584
34 RDKit::_Valence8ClCleanUp1 [function] [call site] 02585
35 RDKit::Atom::calcExplicitValence [function] [call site] 02586
35 RDKit::MolOps::getFormalCharge [function] [call site] 02587
35 Eigen::internal::tuple_impl::tie [function] [call site] 02588
35 RDKit::ROMol::getAtomNeighbors [function] [call site] 02589
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02590
35 Atom*::setFormalCharge [function] [call site] 02591
35 Eigen::internal::tuple_impl::tie [function] [call site] 02592
35 RDKit::ROMol::getAtomNeighbors [function] [call site] 02593
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02594
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02595
35 RDKit::QueryBond::setBondType [function] [call site] 02596
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02597
35 Atom*::setFormalCharge [function] [call site] 02598
35 RDKit::Atom::calcExplicitValence [function] [call site] 02599
35 RDKit::Atom::calcExplicitValence [function] [call site] 02600
34 calcExplicitValence [function] [call site] 02601
34 RDKit::_Valence5ClCleanUp1 [function] [call site] 02602
35 RDKit::Atom::calcExplicitValence [function] [call site] 02603
35 RDKit::MolOps::getFormalCharge [function] [call site] 02604
35 RDKit::findAlternatingBonds [function] [call site] 02605
35 std::stack::top [function] [call site] 02606
35 Atom*::setFormalCharge [function] [call site] 02607
35 Atom*::setFormalCharge [function] [call site] 02608
35 RDKit::Atom::calcExplicitValence [function] [call site] 02609
34 calcExplicitValence [function] [call site] 02610
34 RDKit::_Valence3ClCleanUp1 [function] [call site] 02611
35 RDKit::Atom::calcExplicitValence [function] [call site] 02612
35 RDKit::MolOps::getFormalCharge [function] [call site] 02613
35 RDKit::findAlternatingBonds [function] [call site] 02614
35 std::stack::top [function] [call site] 02615
35 RDKit::Atom::calcExplicitValence [function] [call site] 02616
34 calcExplicitValence [function] [call site] 02617
34 RDKit::_Valence7SCleanUp1 [function] [call site] 02618
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02619
35 RDKit::MolOps::getFormalCharge [function] [call site] 02620
35 RDKit::Atom::calcExplicitValence [function] [call site] 02621
35 Eigen::internal::tuple_impl::tie [function] [call site] 02622
35 RDKit::ROMol::getAtomNeighbors [function] [call site] 02623
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02624
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02625
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02626
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02627
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02628
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02629
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02630
35 Atom*::setFormalCharge [function] [call site] 02631
35 Atom*::setFormalCharge [function] [call site] 02632
35 RDKit::Atom::calcExplicitValence [function] [call site] 02633
35 RDKit::Atom::calcExplicitValence [function] [call site] 02634
34 RDKit::_Valence7SCleanUp2 [function] [call site] 02635
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02636
35 RDKit::MolOps::getFormalCharge [function] [call site] 02637
35 RDKit::Atom::calcExplicitValence [function] [call site] 02638
35 RDKit::findAlternatingBonds [function] [call site] 02639
35 std::stack::empty [function] [call site] 02640
35 std::stack::top [function] [call site] 02641
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02642
35 RDKit::QueryBond::setBondType [function] [call site] 02643
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02644
35 RDKit::QueryBond::setBondType [function] [call site] 02645
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02646
35 RDKit::QueryBond::setBondType [function] [call site] 02647
35 std::stack::pop [function] [call site] 02648
35 Atom*::setFormalCharge [function] [call site] 02649
35 RDKit::Atom::calcExplicitValence [function] [call site] 02650
34 RDKit::_Valence7SCleanUp3 [function] [call site] 02651
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02652
35 RDKit::MolOps::getFormalCharge [function] [call site] 02653
35 RDKit::Atom::calcExplicitValence [function] [call site] 02654
35 RDKit::findAlternatingBonds [function] [call site] 02655
35 std::stack::top [function] [call site] 02656
35 Atom*::setFormalCharge [function] [call site] 02657
35 Atom*::setFormalCharge [function] [call site] 02658
35 RDKit::Atom::calcExplicitValence [function] [call site] 02659
34 RDKit::_Valence8SCleanUp1 [function] [call site] 02660
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02661
35 RDKit::MolOps::getFormalCharge [function] [call site] 02662
35 RDKit::Atom::calcExplicitValence [function] [call site] 02663
35 RDKit::findAlternatingBonds [function] [call site] 02664
35 std::stack::empty [function] [call site] 02665
35 std::stack::top [function] [call site] 02666
35 std::stack::top [function] [call site] 02667
35 std::stack::top [function] [call site] 02668
35 std::stack::pop [function] [call site] 02669
35 Atom*::setFormalCharge [function] [call site] 02670
35 RDKit::Atom::calcExplicitValence [function] [call site] 02671
35 Atom*::setNumExplicitHs [function] [call site] 02672
35 Atom*::setFormalCharge [function] [call site] 02673
35 RDKit::Atom::calcExplicitValence [function] [call site] 02674
34 calcExplicitValence [function] [call site] 02675
34 RDKit::_Valence8SCleanUp1 [function] [call site] 02676
34 calcExplicitValence [function] [call site] 02677
34 getFormalCharge [function] [call site] 02678
34 getDegree [function] [call site] 02679
34 Eigen::internal::tuple_impl::tie [function] [call site] 02680
34 RDKit::ROMol::getAtomNeighbors [function] [call site] 02681
34 RDKit::ROMol::getAtomWithIdx [function] [call site] 02682
34 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02683
34 getIdx [function] [call site] 02684
33 RDKit::MolOps::removeHs [function] [call site] 02685
34 RDKit::make_query_atoms [function] [call site] 02686
34 getAtomicNum [function] [call site] 02687
34 getIsotope [function] [call site] 02688
34 RDKit::MolOps::removeHs [function] [call site] 02689
34 RDKit::make_query_atoms [function] [call site] 02690
34 updatePropertyCache [function] [call site] 02691
34 getIsoMap [function] [call site] 02692
34 RDKit::ROMol::getAtomWithIdx [function] [call site] 02693
34 RDKit::ROMol::getNumAtoms [function] [call site] 02694
35 atoms [function] [call site] 02695
35 getTotalNumHs [function] [call site] 02696
34 RDKit::make_query_atoms [function] [call site] 02697
34 RDKit::MolOps::shouldRemoveH [function] [call site] 02698
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02699
35 RDKit::ROMol::hasQuery [function] [call site] 02700
35 RDKit::Atom::getDegree [function] [call site] 02701
35 BOOST_LOG [function] [call site] 02702
35 RDKit::Atom::getDegree [function] [call site] 02703
35 Atom*::getIsotope [function] [call site] 02704
35 RDKit::RDProps::hasProp [function] [call site] 02705
35 Atom*::getAtomMapNum [function] [call site] 02706
35 getSubstanceGroups [function] [call site] 02707
35 getBonds [function] [call site] 02708
35 getBondType [function] [call site] 02709
35 RDKit::ROMol::getBondWithIdx [function] [call site] 02710
35 RDKit::Bond::getBeginAtom [function] [call site] 02711
35 RDKit::Bond::getEndAtom [function] [call site] 02712
35 getAttachPoints [function] [call site] 02713
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02714
35 getCStates [function] [call site] 02715
35 RDKit::ROMol::getBondWithIdx [function] [call site] 02716
35 RDKit::Bond::getBeginAtom [function] [call site] 02717
35 RDKit::Bond::getEndAtom [function] [call site] 02718
35 getSubstanceGroups [function] [call site] 02719
35 includesAtom [function] [call site] 02720
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02721
35 RDKit::MolOps::getFormalCharge [function] [call site] 02722
35 RDKit::Atom::getDegree [function] [call site] 02723
35 RWMol::atomNeighbors [function] [call site] 02724
35 getAtomicNum [function] [call site] 02725
35 BOOST_LOG [function] [call site] 02726
35 RDKit::Chirality::hasNonTetrahedralStereo [function] [call site] 02727
36 PRECONDITION [function] [call site] 02728
36 Atom*::hasOwningMol [function] [call site] 02729
36 Atom*::getChiralTag [function] [call site] 02730
35 BOOST_LOG [function] [call site] 02731
35 getAtomicNum [function] [call site] 02732
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02733
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02734
35 getIdx [function] [call site] 02735
35 RDKit::Atropisomers::getBondDir [function] [call site] 02736
36 RDKit::Atropisomers::getBondDir [function] [call site] 02737
36 size [function] [call site] 02738
36 RDKit::Atropisomers::getBondDir [function] [call site] 02739
36 BOOST_LOG [function] [call site] 02740
36 Bond*::getBeginAtomIdx [function] [call site] 02741
36 Bond*::getEndAtomIdx [function] [call site] 02742
35 RDKit::Atropisomers::getBondDir [function] [call site] 02743
35 BOOST_LOG [function] [call site] 02744
35 getDegree [function] [call site] 02745
35 RWMol::atomBonds [function] [call site] 02746
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02747
36 PRECONDITION [function] [call site] 02748
36 std::find [function] [call site] 02749
36 begin [function] [call site] 02750
36 end [function] [call site] 02751
36 end [function] [call site] 02752
36 getBondWithIdx [function] [call site] 02753
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02754
36 SubstanceGroupException [function] [call site] 02755
36 std::ostringstream::str [function] [call site] 02756
35 auto::getStereo [function] [call site] 02757
35 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02758
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02759
35 getIdx [function] [call site] 02760
34 set [function] [call site] 02761
34 getIdx [function] [call site] 02762
34 RDKit::MolOps::filter_sgroup_emptying_hydrogens [function] [call site] 02763
35 getSubstanceGroups [function] [call site] 02764
35 getAtoms [function] [call site] 02765
35 getParentAtoms [function] [call site] 02766
35 RDPickers::empty [function] [call site] 02767
35 RDPickers::empty [function] [call site] 02768
35 RDPickers::empty [function] [call site] 02769
35 std::all_of [function] [call site] 02770
35 DemoContainer::begin [function] [call site] 02771
36 DemoContainer::begin [function] [call site] 02772
35 boost::python::list_indexing_suite::append [function] [call site] 02773
35 RDPickers::empty [function] [call site] 02774
35 std::all_of [function] [call site] 02775
35 DemoContainer::begin [function] [call site] 02776
35 boost::python::list_indexing_suite::append [function] [call site] 02777
35 set [function] [call site] 02778
36 begin [function] [call site] 02779
36 std::advance [function] [call site] 02780
35 set [function] [call site] 02781
34 RDKit::MolOps::molRemoveH [function] [call site] 02782
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 02783
35 PRECONDITION [function] [call site] 02784
35 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 02785
35 RWMol::atomBonds [function] [call site] 02786
35 getOtherAtom [function] [call site] 02787
35 Atom*::getNoImplicit [function] [call site] 02788
35 Atom*::getChiralTag [function] [call site] 02789
35 Atom*::setNumExplicitHs [function] [call site] 02790
35 Atom*::getNumExplicitHs [function] [call site] 02791
35 RDKit::PeriodicTable::getTable [function] [call site] 02792
35 may_need_extra_H [function] [call site] 02793
35 Atom*::getIsAromatic [function] [call site] 02794
35 std::find [function] [call site] 02795
35 DemoContainer::begin [function] [call site] 02796
35 boost::python::list_indexing_suite::append [function] [call site] 02797
35 RDKit::Atom::getTotalValence [function] [call site] 02798
36 RDKit::Atom::getValence [function] [call site] 02799
36 RDKit::Atom::getValence [function] [call site] 02800
35 boost::python::list_indexing_suite::append [function] [call site] 02801
35 Atom*::setNumExplicitHs [function] [call site] 02802
35 Atom*::getNumExplicitHs [function] [call site] 02803
35 Atom*::getChiralTag [function] [call site] 02804
35 RWMol::atomBonds [function] [call site] 02805
35 getIdx [function] [call site] 02806
35 getIdx [function] [call site] 02807
35 RDKit::FMCS::push_back [function] [call site] 02808
35 getIdx [function] [call site] 02809
35 RDKit::FMCS::push_back [function] [call site] 02810
35 getIdx [function] [call site] 02811
35 RDKit::Bond::invertChirality [function] [call site] 02812
35 RDKit::Atom::getDegree [function] [call site] 02813
35 RWMol::atomBonds [function] [call site] 02814
35 getStereo [function] [call site] 02815
35 setStereo [function] [call site] 02816
35 getStereoAtoms [function] [call site] 02817
35 getBondDir [function] [call site] 02818
35 getBeginAtomIdx [function] [call site] 02819
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02820
35 RDKit::RDProps::setProp [function] [call site] 02821
35 getBondDir [function] [call site] 02822
35 getBondDir [function] [call site] 02823
35 boost::make_iterator_range [function] [call site] 02824
35 RDKit::ROMol::getAtomBonds [function] [call site] 02825
36 PRECONDITION [function] [call site] 02826
36 PRECONDITION [function] [call site] 02827
36 Atom*::getOwningMol [function] [call site] 02828
36 boost::out_edges [function] [call site] 02829
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02830
35 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02831
35 getIdx [function] [call site] 02832
35 RDKit::SubstanceGroup::getBondType [function] [call site] 02833
35 RDKit::Atropisomers::getBondDir [function] [call site] 02834
35 RDKit::QueryBond::setBondDir [function] [call site] 02835
35 getBondDir [function] [call site] 02836
35 RDKit::QueryBond::setBondDir [function] [call site] 02837
35 getBondDir [function] [call site] 02838
35 RDKit::MolOps::adjustStereoAtomsIfRequired [function] [call site] 02839
36 PRECONDITION [function] [call site] 02840
36 PRECONDITION [function] [call site] 02841
36 RDKit::Atom::getDegree [function] [call site] 02842
36 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 02843
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02844
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02845
36 boost::make_iterator_range [function] [call site] 02846
36 RDKit::ROMol::getAtomBonds [function] [call site] 02847
36 RDKit::SubstanceGroup::getBondType [function] [call site] 02848
36 Bond*::getStereo [function] [call site] 02849
36 std::find [function] [call site] 02850
36 Bond*::getStereoAtoms [function] [call site] 02851
36 Bond*::getStereoAtoms [function] [call site] 02852
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02853
36 Bond*::getStereoAtoms [function] [call site] 02854
36 boost::make_iterator_range [function] [call site] 02855
36 RDKit::ROMol::getAtomNeighbors [function] [call site] 02856
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02857
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02858
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02859
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02860
36 Bond*::getStereo [function] [call site] 02861
36 Bond*::setStereo [function] [call site] 02862
36 Bond*::setStereo [function] [call site] 02863
35 RDKit::MolOps::adjustStereoAtomsIfRequired [function] [call site] 02864
35 getSubstanceGroups [function] [call site] 02865
35 removeBondWithIdx [function] [call site] 02866
35 getIdx [function] [call site] 02867
35 getSubstanceGroups [function] [call site] 02868
35 removeAtomWithIdx [function] [call site] 02869
35 removeParentAtomWithIdx [function] [call site] 02870
35 getAttachPoints [function] [call site] 02871
35 static_cast<int> [function] [call site] 02872
35 RDKit::RWMol::removeAtom [function] [call site] 02873
36 RDKit::RWMol::removeAtom [function] [call site] 02874
37 RDKit::RWMol::removeAtom [function] [call site] 02875
37 getAtomWithIdx [function] [call site] 02876
36 getAtomWithIdx [function] [call site] 02877
34 RDKit::RDProps::clearComputedProps [function] [call site] 02878
35 RDKit::RDProps::getPropIfPresent [function] [call site] 02879
35 RDPickers::empty [function] [call site] 02880
35 clearVal [function] [call site] 02881
35 RDKit::RDProps::clear [function] [call site] 02882
36 reset [function] [call site] 02883
35 setVal [function] [call site] 02884
34 RDPickers::empty [function] [call site] 02885
34 RDKit::MolOps::sanitizeMol [function] [call site] 02886
35 RDKit::MolOps::sanitizeMol [function] [call site] 02887
33 RDKit::MolOps::sanitizeMol [function] [call site] 02888
33 RDKit::MolOps::assignStereochemistry [function] [call site] 02889
34 RDKit::RDProps::hasProp [function] [call site] 02890
35 hasVal [function] [call site] 02891
34 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 02892
35 atoms [function] [call site] 02893
35 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 02894
36 atoms [function] [call site] 02895
36 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 02896
34 RDKit::ROMol::updatePropertyCache [function] [call site] 02897
35 atoms [function] [call site] 02898
35 RDKit::ROMol::updatePropertyCache [function] [call site] 02899
35 bonds [function] [call site] 02900
35 RDKit::ROMol::updatePropertyCache [function] [call site] 02901
34 RDKit::Chirality::getUseLegacyStereoPerception [function] [call site] 02902
35 getValFromEnvironment [function] [call site] 02903
34 RDKit::Chirality::stereoPerception [function] [call site] 02904
35 RDKit::make_query_atoms [function] [call site] 02905
35 clearProp [function] [call site] 02906
35 clearProp [function] [call site] 02907
35 count_wedged_bonds [function] [call site] 02908
35 clearProp [function] [call site] 02909
35 getBondDir [function] [call site] 02910
35 setStereo [function] [call site] 02911
35 getStereoAtoms [function] [call site] 02912
35 setBondDir [function] [call site] 02913
35 RDKit::MolOps::setBondStereoFromDirections [function] [call site] 02914
36 RDKit::RDProps::clearProp [function] [call site] 02915
37 RDKit::RDProps::getPropIfPresent [function] [call site] 02916
37 std::find [function] [call site] 02917
37 DemoContainer::begin [function] [call site] 02918
37 boost::python::list_indexing_suite::append [function] [call site] 02919
37 boost::python::list_indexing_suite::append [function] [call site] 02920
37 RDKit::FMCS::erase [function] [call site] 02921
38 RDKit::FMCS::erase [function] [call site] 02922
39 RDKit::FMCS::erase [function] [call site] 02923
37 setVal [function] [call site] 02924
37 clearVal [function] [call site] 02925
36 count_wedged_bonds [function] [call site] 02926
36 getBondType [function] [call site] 02927
36 getStereo [function] [call site] 02928
36 getBeginAtom [function] [call site] 02929
36 getEndAtom [function] [call site] 02930
36 RDKit::Chirality::getNeighboringDirectedBond [function] [call site] 02931
37 PRECONDITION [function] [call site] 02932
37 boost::make_iterator_range [function] [call site] 02933
37 RDKit::ROMol::getAtomBonds [function] [call site] 02934
37 RDKit::SubstanceGroup::getBondType [function] [call site] 02935
37 RDKit::Chirality::hasStereoBondDir [function] [call site] 02936
38 PRECONDITION [function] [call site] 02937
38 RDKit::Atropisomers::getBondDir [function] [call site] 02938
38 RDKit::Atropisomers::getBondDir [function] [call site] 02939
36 RDKit::Chirality::getNeighboringDirectedBond [function] [call site] 02940
36 setStereoAtoms [function] [call site] 02941
36 RDKit::Atropisomers::getBondDir [function] [call site] 02942
36 RDKit::Bond::getBeginAtom [function] [call site] 02943
36 getOppositeBondDir [function] [call site] 02944
36 RDKit::Atropisomers::getBondDir [function] [call site] 02945
36 RDKit::Bond::getEndAtom [function] [call site] 02946
37 PRECONDITION [function] [call site] 02947
37 getAtomWithIdx [function] [call site] 02948
36 getOppositeBondDir [function] [call site] 02949
36 setStereo [function] [call site] 02950
36 setStereo [function] [call site] 02951
35 RDKit::Chirality::findPotentialStereo [function] [call site] 02952
36 ROMol::getRingInfo [function] [call site] 02953
36 RDKit::MolOps::symmetrizeSSSR [function] [call site] 02954
37 RDKit::MolOps::symmetrizeSSSR [function] [call site] 02955
36 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 02956
36 RDKit::ROMol::updatePropertyCache [function] [call site] 02957
36 RDKit::Chirality::runCleanup [function] [call site] 02958
37 RDKit::ROMol::getNumAtoms [function] [call site] 02959
37 RDKit::ROMol::getNumAtoms [function] [call site] 02960
37 RDKit::ROMol::getNumAtoms [function] [call site] 02961
37 RDKit::Chirality::initAtomInfo [function] [call site] 02962
38 RDKit::make_query_atoms [function] [call site] 02963
38 needsUpdatePropertyCache [function] [call site] 02964
38 updatePropertyCache [function] [call site] 02965
38 getIdx [function] [call site] 02966
38 RDKit::Chirality::getAtomCompareSymbol [function] [call site] 02967
39 std::to_string [function] [call site] 02968
39 Atom::getIsotope [function] [call site] 02969
39 RDKit::Atom::getSymbol [function] [call site] 02970
40 getPropIfPresent<std::string> [function] [call site] 02971
40 RDKit::PeriodicTable::getTable [function] [call site] 02972
39 std::to_string [function] [call site] 02973
39 RDKit::MolOps::getFormalCharge [function] [call site] 02974
40 RDKit::ROMol::beginAtoms [function] [call site] 02975
40 RDKit::ROMol::endAtoms [function] [call site] 02976
40 RDKit::MolOps::getFormalCharge [function] [call site] 02977
38 RDKit::Chirality::detail::isAtomPotentialStereoAtom [function] [call site] 02978
39 RDKit::Chirality::detail::isAtomPotentialTetrahedralCenter [function] [call site] 02979
40 PRECONDITION [function] [call site] 02980
40 RDKit::Chirality::detail::getAtomNonzeroDegree [function] [call site] 02981
41 PRECONDITION [function] [call site] 02982
41 PRECONDITION [function] [call site] 02983
41 Atom*::hasOwningMol [function] [call site] 02984
41 Atom*::getOwningMol [function] [call site] 02985
41 RDKit::Chirality::detail::bondAffectsAtomChirality [function] [call site] 02986
42 PRECONDITION [function] [call site] 02987
42 PRECONDITION [function] [call site] 02988
42 RDKit::SubstanceGroup::getBondType [function] [call site] 02989
42 RDKit::SubstanceGroup::getBondType [function] [call site] 02990
42 RDKit::SubstanceGroup::getBondType [function] [call site] 02991
42 Bond*::getBeginAtomIdx [function] [call site] 02992
42 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 02993
40 RDKit::Atom::getTotalNumHs [function] [call site] 02994
41 atomNeighbors [function] [call site] 02995
41 std::count_if [function] [call site] 02996
41 DemoContainer::begin [function] [call site] 02997
41 boost::python::list_indexing_suite::append [function] [call site] 02998
41 getAtomicNum [function] [call site] 02999
40 Atom*::getOwningMol [function] [call site] 03000
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03001
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03002
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03003
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03004
40 RDKit::Atom::getTotalNumHs [function] [call site] 03005
40 RDKit::Chirality::detail::has_protium_neighbor [function] [call site] 03006
41 ROMol::atomNeighbors [function] [call site] 03007
41 is_regular_h [function] [call site] 03008
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03009
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03010
40 RDKit::Atom::getValence [function] [call site] 03011
41 PRECONDITION [function] [call site] 03012
41 PRECONDITION [function] [call site] 03013
40 RDKit::Atom::getValence [function] [call site] 03014
40 RDKit::MolOps::getFormalCharge [function] [call site] 03015
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03016
40 Atom*::getHybridization [function] [call site] 03017
40 RDKit::MolOps::atomHasConjugatedBond [function] [call site] 03018
41 PRECONDITION [function] [call site] 03019
41 Atom*::getOwningMol [function] [call site] 03020
41 auto::atomBonds [function] [call site] 03021
41 getIsConjugated [function] [call site] 03022
40 auto::getRingInfo [function] [call site] 03023
40 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03024
40 queryIsAtomBridgehead [function] [call site] 03025
39 RDKit::Chirality::detail::isAtomPotentialNontetrahedralCenter [function] [call site] 03026
40 PRECONDITION [function] [call site] 03027
40 RDKit::Chirality::detail::getAtomNonzeroDegree [function] [call site] 03028
40 RDKit::Atom::getTotalNumHs [function] [call site] 03029
40 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03030
40 Atom*::getChiralTag [function] [call site] 03031
38 RDKit::Chirality::detail::getStereoInfo [function] [call site] 03032
39 PRECONDITION [function] [call site] 03033
39 RDKit::Bond::getBeginAtom [function] [call site] 03034
39 RDKit::Bond::getEndAtom [function] [call site] 03035
39 RDKit::SubstanceGroup::getBondType [function] [call site] 03036
39 RDKit::Atom::getDegree [function] [call site] 03037
39 RDKit::Atom::getDegree [function] [call site] 03038
39 RDKit::Atom::getDegree [function] [call site] 03039
39 RDKit::Atom::getDegree [function] [call site] 03040
39 ValueErrorException [function] [call site] 03041
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03042
39 Eigen::BlockSparseMatrix::reserve [function] [call site] 03043
40 eigen_assert [function] [call site] 03044
40 StorageIndex::StorageIndex [function] [call site] 03045
40 StorageIndex::StorageIndex [function] [call site] 03046
40 StorageIndex::StorageIndex [function] [call site] 03047
40 OffByOneScalar::OffByOneScalar [function] [call site] 03048
39 Bond*::getOwningMol [function] [call site] 03049
39 auto::atomBonds [function] [call site] 03050
39 getIdx [function] [call site] 03051
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03052
39 getBondDir [function] [call site] 03053
39 RDKit::FMCS::push_back [function] [call site] 03054
40 RDKit::FMCS::push_back [function] [call site] 03055
40 back [function] [call site] 03056
39 getOtherAtomIdx [function] [call site] 03057
39 getIdx [function] [call site] 03058
39 RDKit::FMCS::push_back [function] [call site] 03059
39 explore_bond_end [function] [call site] 03060
39 explore_bond_end [function] [call site] 03061
39 RDKit::Bond::getBeginAtom [function] [call site] 03062
39 RDKit::Bond::getEndAtom [function] [call site] 03063
39 Bond*::getStereo [function] [call site] 03064
39 RDKit::Atropisomers::getBondDir [function] [call site] 03065
39 RDKit::Chirality::translateEZLabelToCisTrans [function] [call site] 03066
39 Bond*::getStereoAtoms [function] [call site] 03067
39 size [function] [call site] 03068
39 ValueErrorException [function] [call site] 03069
39 static_cast<int> [function] [call site] 03070
39 static_cast<int> [function] [call site] 03071
39 ValueErrorException [function] [call site] 03072
39 static_cast<int> [function] [call site] 03073
39 static_cast<int> [function] [call site] 03074
39 ValueErrorException [function] [call site] 03075
39 UNDER_CONSTRUCTION [function] [call site] 03076
39 RDKit::SubstanceGroup::getBondType [function] [call site] 03077
39 Bond*::getStereo [function] [call site] 03078
39 Bond*::getStereo [function] [call site] 03079
39 RDKit::Atom::getDegree [function] [call site] 03080
39 RDKit::Atom::getDegree [function] [call site] 03081
39 RDKit::Atom::getDegree [function] [call site] 03082
39 RDKit::Atom::getDegree [function] [call site] 03083
39 ValueErrorException [function] [call site] 03084
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03085
39 Eigen::BlockSparseMatrix::reserve [function] [call site] 03086
39 Bond*::getOwningMol [function] [call site] 03087
39 auto::atomBonds [function] [call site] 03088
39 getIdx [function] [call site] 03089
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03090
39 RDKit::FMCS::push_back [function] [call site] 03091
39 getOtherAtomIdx [function] [call site] 03092
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03093
39 RDKit::Atom::getDegree [function] [call site] 03094
39 RDKit::FMCS::push_back [function] [call site] 03095
39 auto::atomBonds [function] [call site] 03096
39 getIdx [function] [call site] 03097
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03098
39 RDKit::FMCS::push_back [function] [call site] 03099
39 getOtherAtomIdx [function] [call site] 03100
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03101
39 RDKit::Atom::getDegree [function] [call site] 03102
39 RDKit::FMCS::push_back [function] [call site] 03103
39 Bond*::getStereo [function] [call site] 03104
39 UNDER_CONSTRUCTION [function] [call site] 03105
38 set [function] [call site] 03106
38 std::to_string [function] [call site] 03107
38 set [function] [call site] 03108
38 set [function] [call site] 03109
38 std::to_string [function] [call site] 03110
38 ValueErrorException [function] [call site] 03111
38 setChiralTag [function] [call site] 03112
37 RDKit::ROMol::getNumBonds [function] [call site] 03113
38 atoms [function] [call site] 03114
38 getTotalNumHs [function] [call site] 03115
37 RDKit::ROMol::getNumBonds [function] [call site] 03116
37 RDKit::ROMol::getNumBonds [function] [call site] 03117
37 RDKit::Chirality::initBondInfo [function] [call site] 03118
38 count_wedged_bonds [function] [call site] 03119
38 getIdx [function] [call site] 03120
38 RDKit::Chirality::getBondSymbol [function] [call site] 03121
39 PRECONDITION [function] [call site] 03122
39 Bond*::getIsAromatic [function] [call site] 03123
39 RDKit::SubstanceGroup::getBondType [function] [call site] 03124
38 RDKit::Chirality::detail::isBondPotentialStereoBond [function] [call site] 03125
39 PRECONDITION [function] [call site] 03126
39 RDKit::SubstanceGroup::getBondType [function] [call site] 03127
39 RDKit::Bond::getBeginAtom [function] [call site] 03128
39 RDKit::Atom::getTotalDegree [function] [call site] 03129
39 RDKit::Bond::getEndAtom [function] [call site] 03130
39 RDKit::Atom::getTotalDegree [function] [call site] 03131
39 RDKit::Atom::getTotalNumHs [function] [call site] 03132
40 atomNeighbors [function] [call site] 03133
40 std::count_if [function] [call site] 03134
40 DemoContainer::begin [function] [call site] 03135
40 boost::python::list_indexing_suite::append [function] [call site] 03136
40 getAtomicNum [function] [call site] 03137
39 RDKit::Atom::getTotalNumHs [function] [call site] 03138
39 Bond*::getOwningMol [function] [call site] 03139
39 bondRings [function] [call site] 03140
39 size [function] [call site] 03141
39 std::find [function] [call site] 03142
39 begin [function] [call site] 03143
39 end [function] [call site] 03144
39 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03145
39 end [function] [call site] 03146
38 RDKit::Chirality::detail::getStereoInfo [function] [call site] 03147
38 set [function] [call site] 03148
38 std::to_string [function] [call site] 03149
38 set [function] [call site] 03150
38 set [function] [call site] 03151
38 std::to_string [function] [call site] 03152
38 ValueErrorException [function] [call site] 03153
38 getStereo [function] [call site] 03154
38 setStereo [function] [call site] 03155
38 set [function] [call site] 03156
37 RDKit::ROMol::getNumAtoms [function] [call site] 03157
37 RDKit::ROMol::getNumBonds [function] [call site] 03158
37 RDKit::Chirality::flagRingStereo [function] [call site] 03159
38 ROMol::getRingInfo [function] [call site] 03160
38 RDKit::ROMol::getNumAtoms [function] [call site] 03161
38 atomRings [function] [call site] 03162
39 atomRings [function] [call site] 03163
39 boost::python::list_indexing_suite::append [function] [call site] 03164
39 BCUT2D_tuple [function] [call site] 03165
39 BCUT2D_tuple [function] [call site] 03166
38 atomRings [function] [call site] 03167
38 bondRings [function] [call site] 03168
38 size [function] [call site] 03169
38 RDKit::ControlCHandler::reset [function] [call site] 03170
38 test [function] [call site] 03171
39 atEnd [function] [call site] 03172
39 next [function] [call site] 03173
39 RDKit::RDProps::getProp [function] [call site] 03174
39 fabs [function] [call site] 03175
38 RDKit::ROMol::getAtomWithIdx [function] [call site] 03176
38 ROMol::atomBonds [function] [call site] 03177
38 getIdx [function] [call site] 03178
38 test [function] [call site] 03179
38 std::find [function] [call site] 03180
38 DemoContainer::begin [function] [call site] 03181
38 boost::python::list_indexing_suite::append [function] [call site] 03182
38 boost::python::list_indexing_suite::append [function] [call site] 03183
38 test [function] [call site] 03184
38 set [function] [call site] 03185
38 RDKit::ROMol::getAtomWithIdx [function] [call site] 03186
38 RDKit::RingInfo::numAtomRings [function] [call site] 03187
39 PRECONDITION [function] [call site] 03188
39 size [function] [call site] 03189
39 rdcast<unsigned [call site] 03190
39 size [function] [call site] 03191
38 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 03192
38 RDKit::RingInfo::numBondRings [function] [call site] 03193
38 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03194
38 test [function] [call site] 03195
38 set [function] [call site] 03196
38 set [function] [call site] 03197
38 RDKit::ROMol::getAtomWithIdx [function] [call site] 03198
38 RDKit::ROMol::getAtomWithIdx [function] [call site] 03199
37 RDKit::ROMol::getNumAtoms [function] [call site] 03200
37 RDKit::ROMol::getNumBonds [function] [call site] 03201
37 RDKit::ROMol::getNumAtoms [function] [call site] 03202
37 set [function] [call site] 03203
37 RDKit::ROMol::getNumBonds [function] [call site] 03204
37 set [function] [call site] 03205
37 RDKit::ROMol::getNumAtoms [function] [call site] 03206
37 std::vector::front [function] [call site] 03207
37 RDKit::ROMol::getNumAtoms [function] [call site] 03208
37 AvalonTools::reaccsToFingerprint [function] [call site] 03209
38 std::vector<boost::uint32_t>::clear [function] [call site] 03210
38 std::vector<boost::uint32_t>::push_back [function] [call site] 03211
38 MyFree [function] [call site] 03212
37 RDKit::ROMol::getNumAtoms [function] [call site] 03213
37 std::vector::clear [function] [call site] 03214
37 RDKit::Canon::detail::initFragmentCanonAtoms [function] [call site] 03215
38 PRECONDITION [function] [call site] 03216
38 size [function] [call site] 03217
38 RDKit::ROMol::getNumAtoms [function] [call site] 03218
38 PRECONDITION [function] [call site] 03219
38 size [function] [call site] 03220
38 RDKit::ROMol::getNumBonds [function] [call site] 03221
38 RDKit::make_query_atoms [function] [call site] 03222
38 getIdx [function] [call site] 03223
38 std::make_unique<int[]> [function] [call site] 03224
38 getDegree [function] [call site] 03225
38 advancedInitCanonAtom [function] [call site] 03226
38 Eigen::BlockSparseMatrix::reserve [function] [call site] 03227
39 eigen_assert [function] [call site] 03228
39 StorageIndex::StorageIndex [function] [call site] 03229
39 StorageIndex::StorageIndex [function] [call site] 03230
39 StorageIndex::StorageIndex [function] [call site] 03231
39 OffByOneScalar::OffByOneScalar [function] [call site] 03232
38 count_wedged_bonds [function] [call site] 03233
38 getIdx [function] [call site] 03234
38 getBeginAtomIdx [function] [call site] 03235
38 getEndAtomIdx [function] [call site] 03236
38 getBeginAtomIdx [function] [call site] 03237
38 getEndAtomIdx [function] [call site] 03238
38 getEndAtomIdx [function] [call site] 03239
38 getBeginAtomIdx [function] [call site] 03240
38 RDKit::FMCS::push_back [function] [call site] 03241
39 RDKit::FMCS::push_back [function] [call site] 03242
39 back [function] [call site] 03243
38 makeBondHolder [function] [call site] 03244
38 getEndAtomIdx [function] [call site] 03245
38 RDKit::FMCS::push_back [function] [call site] 03246
38 makeBondHolder [function] [call site] 03247
38 getBeginAtomIdx [function] [call site] 03248
38 RDKit::ResonanceMolSupplier::setProgressCallback [function] [call site] 03249
39 RDKit::ResonanceMolSupplier::reset [function] [call site] 03250
40 RDKit::ResonanceMolSupplier::enumerate [function] [call site] 03251
41 get [function] [call site] 03252
41 resize [function] [call site] 03253
42 rows [function] [call site] 03254
42 cols [function] [call site] 03255
42 RDKit::MinimalLib::parse_int_array [function] [call site] 03256
42 VERIFY [function] [call site] 03257
42 rows [function] [call site] 03258
42 MatrixReplacement::cols [function] [call site] 03259
42 matrix [function] [call site] 03260
42 VERIFY [function] [call site] 03261
42 rows [function] [call site] 03262
42 MatrixReplacement::cols [function] [call site] 03263
42 RDKit::MinimalLib::parse_int_array [function] [call site] 03264
42 VERIFY [function] [call site] 03265
42 size [function] [call site] 03266
42 matrix [function] [call site] 03267
42 VERIFY [function] [call site] 03268
42 size [function] [call site] 03269
41 RDKit::ResonanceMolSupplier::resizeCeVect [function] [call site] 03270
42 resize [function] [call site] 03271
41 RDKit::ResonanceMolSupplier::mainLoop [function] [call site] 03272
42 RDKit::ResonanceMolSupplier::buildCEMap [function] [call site] 03273
43 RDKit::ConjElectrons::ConjElectrons [function] [call site] 03274
44 mol [function] [call site] 03275
44 getAtomConjGrpIdx [function] [call site] 03276
44 RDKit::ROMol::getAtomWithIdx [function] [call site] 03277
44 getBondConjGrpIdx [function] [call site] 03278
44 static_cast<int> [function] [call site] 03279
44 RDKit::ROMol::getBondWithIdx [function] [call site] 03280
44 RDKit::BondElectrons::BondElectrons [function] [call site] 03281
44 RDKit::Bond::getBeginAtom [function] [call site] 03282
44 RDKit::Bond::getEndAtom [function] [call site] 03283
44 find [function] [call site] 03284
44 end [function] [call site] 03285
44 RDKit::AtomElectrons::AtomElectrons [function] [call site] 03286
44 RDKit::ConjElectrons::countTotalElectrons [function] [call site] 03287
45 begin [function] [call site] 03288
45 end [function] [call site] 03289
45 RDKit::BondElectrons::orderFromBond [function] [call site] 03290
46 getBondType [function] [call site] 03291
46 getIdx [function] [call site] 03292
46 getBeginAtomIdx [function] [call site] 03293
46 getEndAtomIdx [function] [call site] 03294
46 std::runtime_error [function] [call site] 03295
46 std::stringstream::str [function] [call site] 03296
45 begin [function] [call site] 03297
45 end [function] [call site] 03298
45 draw_atom [function] [call site] 03299
46 static_cast<char> [function] [call site] 03300
46 RDKit::MolBundle::save [function] [call site] 03301
47 RDUNUSED_PARAM [function] [call site] 03302
47 RDKit::MolPickler::pickleMol [function] [call site] 03303
48 RDKit::MolPickler::pickleMol [function] [call site] 03304
48 RDKit::MolPickler::getDefaultPickleProperties [function] [call site] 03305
47 std::vector::push_back [function] [call site] 03306
46 QPainter::boundingRect [function] [call site] 03307
46 Eigen::AlignedBox::translate [function] [call site] 03308
47 derived [function] [call site] 03309
46 HistogramHelper<Scalar, [call site] 03310
47 RangeType [function] [call site] 03311
47 RangeType [function] [call site] 03312
47 RangeType [function] [call site] 03313
46 QRectF::height [function] [call site] 03314
46 QPainter::setPen [function] [call site] 03315
46 QPen::setJoinStyle [function] [call site] 03316
46 QPen::setColor [function] [call site] 03317
46 colour_for_atomic_num [function] [call site] 03318
47 QColor [function] [call site] 03319
47 QColor [function] [call site] 03320
47 QColor [function] [call site] 03321
47 QColor [function] [call site] 03322
47 QColor [function] [call site] 03323
47 QColor [function] [call site] 03324
47 QColor [function] [call site] 03325
47 QColor [function] [call site] 03326
47 QColor [function] [call site] 03327
47 QColor [function] [call site] 03328
46 QPainter::setPen [function] [call site] 03329
46 QPainter::background [function] [call site] 03330
46 QBrush::setStyle [function] [call site] 03331
46 RDKit::MolBundle::save [function] [call site] 03332
46 QPainter::setPen [function] [call site] 03333
46 QPainter::background [function] [call site] 03334
46 QPainter::setBrush [function] [call site] 03335
46 QString::toLocal8Bit [function] [call site] 03336
46 QPainter::boundingRect [function] [call site] 03337
46 QRectF::height [function] [call site] 03338
46 isdigit [function] [call site] 03339
46 Eigen::AlignedBox::translate [function] [call site] 03340
46 QRectF::height [function] [call site] 03341
46 QRectF::height [function] [call site] 03342
46 QRectF::height [function] [call site] 03343
46 Eigen::AlignedBox::translate [function] [call site] 03344
46 QRectF::height [function] [call site] 03345
46 QRectF::height [function] [call site] 03346
46 RDKit::MolDraw2DSVG::drawEllipse [function] [call site] 03347
47 getDrawCoords [function] [call site] 03348
47 getDrawCoords [function] [call site] 03349
47 DrawColourToSVG [function] [call site] 03350
47 colour [function] [call site] 03351
47 getDashString [function] [call site] 03352
47 dash [function] [call site] 03353
47 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 03354
47 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 03355
47 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 03356
47 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 03357
47 RDKit::MolDraw2DSVG::outputClasses [function] [call site] 03358
48 empty [function] [call site] 03359
48 hasActiveAtmIdx [function] [call site] 03360
48 empty [function] [call site] 03361
48 hasActiveBndIdx [function] [call site] 03362
48 getActiveBndIdx [function] [call site] 03363
48 hasActiveAtmIdx [function] [call site] 03364
48 hasActiveBndIdx [function] [call site] 03365
48 empty [function] [call site] 03366
48 getActiveAtmIdx1 [function] [call site] 03367
48 getActiveAtmIdx2 [function] [call site] 03368
47 fillPolys [function] [call site] 03369
47 format [function] [call site] 03370
46 QRectF [function] [call site] 03371
46 HistogramHelper<Scalar, [call site] 03372
46 Eigen::AlignedBox::translate [function] [call site] 03373
46 HistogramHelper<Scalar, [call site] 03374
46 isdigit [function] [call site] 03375
46 Eigen::AlignedBox::translate [function] [call site] 03376
46 QRectF::height [function] [call site] 03377
46 Eigen::AlignedBox::translate [function] [call site] 03378
46 QRectF::height [function] [call site] 03379
46 QPainter::setPen [function] [call site] 03380
46 RDKit::restore [function] [call site] 03381
47 Atom*::getChiralTag [function] [call site] 03382
47 RDKit::RDProps::getProp [function] [call site] 03383
47 Atom*::getOwningMol [function] [call site] 03384
47 boost::make_iterator_range [function] [call site] 03385
47 RDKit::ROMol::getAtomNeighbors [function] [call site] 03386
48 PRECONDITION [function] [call site] 03387
48 PRECONDITION [function] [call site] 03388
48 Atom*::getOwningMol [function] [call site] 03389
48 boost::adjacent_vertices [function] [call site] 03390
48 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03391
47 std::vector::push_back [function] [call site] 03392
47 getProp [function] [call site] 03393
47 RDKit::num_swaps_to_interconvert [function] [call site] 03394
48 size [function] [call site] 03395
48 size [function] [call site] 03396
48 CHECK_INVARIANT [function] [call site] 03397
48 size [function] [call site] 03398
47 RDKit::Bond::invertChirality [function] [call site] 03399
46 QString::toLocal8Bit [function] [call site] 03400
46 QPainter::boundingRect [function] [call site] 03401
46 isdigit [function] [call site] 03402
46 Eigen::AlignedBox::translate [function] [call site] 03403
46 QRectF::height [function] [call site] 03404
46 Eigen::AlignedBox::translate [function] [call site] 03405
46 QRectF::height [function] [call site] 03406
46 QPainter::drawText [function] [call site] 03407
46 QRectF [function] [call site] 03408
46 HistogramHelper<Scalar, [call site] 03409
46 QRectF::height [function] [call site] 03410
46 Eigen::AlignedBox::translate [function] [call site] 03411
46 HistogramHelper<Scalar, [call site] 03412
46 isdigit [function] [call site] 03413
46 Eigen::AlignedBox::translate [function] [call site] 03414
46 QRectF::height [function] [call site] 03415
46 Eigen::AlignedBox::translate [function] [call site] 03416
46 QRectF::height [function] [call site] 03417
46 RDKit::restore [function] [call site] 03418
45 RDKit::AtomElectrons::oe [function] [call site] 03419
46 RDKit::PeriodicTable::getTable [function] [call site] 03420
46 getAtomicNum [function] [call site] 03421
45 RDKit::Atom::getTotalValence [function] [call site] 03422
45 RDKit::MolOps::getFormalCharge [function] [call site] 03423
43 RDKit::ConjElectrons::ConjElectrons [function] [call site] 03424
43 RDKit::ConjElectrons::initCeFromMol [function] [call site] 03425
44 begin [function] [call site] 03426
44 end [function] [call site] 03427
44 RDKit::AtomElectrons::initTvNbFcFromAtom [function] [call site] 03428
45 getTotalValence [function] [call site] 03429
45 getFormalCharge [function] [call site] 03430
45 RDKit::AtomElectrons::oe [function] [call site] 03431
46 RDKit::PeriodicTable::getTable [function] [call site] 03432
46 getAtomicNum [function] [call site] 03433
44 begin [function] [call site] 03434
44 end [function] [call site] 03435
44 RDKit::BondElectrons::initOrderFromBond [function] [call site] 03436
45 RDKit::BondElectrons::orderFromBond [function] [call site] 03437
46 getBondType [function] [call site] 03438
46 getIdx [function] [call site] 03439
46 getBeginAtomIdx [function] [call site] 03440
46 getEndAtomIdx [function] [call site] 03441
46 std::runtime_error [function] [call site] 03442
46 std::stringstream::str [function] [call site] 03443
43 RDKit::ConjElectrons::checkChargesAndBondOrders [function] [call site] 03444
44 begin [function] [call site] 03445
44 end [function] [call site] 03446
44 RDKit::AtomElectrons::fc [function] [call site] 03447
44 RDKit::AtomElectrons::fc [function] [call site] 03448
44 RDKit::AtomElectrons::fc [function] [call site] 03449
44 RDKit::AtomElectrons::fc [function] [call site] 03450
44 RDKit::AtomElectrons::oe [function] [call site] 03451
45 RDKit::PeriodicTable::getTable [function] [call site] 03452
45 getAtomicNum [function] [call site] 03453
44 RDKit::AtomElectrons::oe [function] [call site] 03454
44 RDKit::AtomElectrons::hasOctet [function] [call site] 03455
44 RDKit::AtomElectrons::fc [function] [call site] 03456
44 RDKit::AtomElectrons::oe [function] [call site] 03457
44 RDKit::AtomElectrons::fc [function] [call site] 03458
44 RDKit::AtomElectrons::fc [function] [call site] 03459
44 flags [function] [call site] 03460
44 flags [function] [call site] 03461
44 flags [function] [call site] 03462
44 begin [function] [call site] 03463
44 end [function] [call site] 03464
44 RDKit::BondElectrons::bond [function] [call site] 03465
44 RDKit::BondElectrons::bond [function] [call site] 03466
44 RDKit::BondElectrons::order [function] [call site] 03467
44 atom [function] [call site] 03468
44 hasMultipleBond [function] [call site] 03469
44 setHasMultipleBond [function] [call site] 03470
44 oe [function] [call site] 03471
44 RDKit::BondElectrons::order [function] [call site] 03472
44 RDKit::BondElectrons::order [function] [call site] 03473
44 fc [function] [call site] 03474
44 oe [function] [call site] 03475
44 fc [function] [call site] 03476
44 oe [function] [call site] 03477
44 fc [function] [call site] 03478
43 RDKit::ConjElectrons::computeMetrics [function] [call site] 03479
44 begin [function] [call site] 03480
44 end [function] [call site] 03481
44 abs [function] [call site] 03482
44 RDKit::AtomElectrons::fc [function] [call site] 03483
44 RDKit::AtomElectrons::fc [function] [call site] 03484
44 size [function] [call site] 03485
44 RDKit::AtomElectrons::neededNbForOctet [function] [call site] 03486
44 RDKit::ConjElectrons::computeDistFormalCharges [function] [call site] 03487
45 begin [function] [call site] 03488
45 end [function] [call site] 03489
45 RDKit::AtomElectrons::fc [function] [call site] 03490
45 end [function] [call site] 03491
45 RDKit::AtomElectrons::fc [function] [call site] 03492
45 RDKit::AtomElectrons::fc [function] [call site] 03493
45 RDKit::AtomElectrons::fc [function] [call site] 03494
44 RDKit::ConjElectrons::computeSumFormalChargeIdxs [function] [call site] 03495
45 begin [function] [call site] 03496
45 end [function] [call site] 03497
45 RDKit::AtomElectrons::fc [function] [call site] 03498
44 RDKit::ConjElectrons::computeSumMultipleBondIdxs [function] [call site] 03499
45 begin [function] [call site] 03500
45 end [function] [call site] 03501
45 RDKit::BondElectrons::order [function] [call site] 03502
43 RDKit::ConjElectrons::updateDegCount [function] [call site] 03503
44 reinterpret_cast<const [call site] 03504
44 hash_range [function] [call site] 03505
45 hash_combine [function] [call site] 03506
46 hasher [function] [call site] 03507
43 RDKit::ConjElectrons::storeFP [function] [call site] 03508
44 JSMolList::insert [function] [call site] 03509
45 std::min [function] [call site] 03510
45 JSMolList::size [function] [call site] 03511
45 emplace [function] [call site] 03512
45 begin [function] [call site] 03513
45 RDDataManip::PyObjectManager::get [function] [call site] 03514
45 RDKit::ROMol::ROMol [function] [call site] 03515
45 JSMolList::size [function] [call site] 03516
44 std::make_pair [function] [call site] 03517
44 RDKit::ConjElectrons::computeFP [function] [call site] 03518
45 size [function] [call site] 03519
45 size [function] [call site] 03520
45 Eigen::BlockSparseMatrix::reserve [function] [call site] 03521
46 eigen_assert [function] [call site] 03522
46 StorageIndex::StorageIndex [function] [call site] 03523
46 StorageIndex::StorageIndex [function] [call site] 03524
46 StorageIndex::StorageIndex [function] [call site] 03525
46 OffByOneScalar::OffByOneScalar [function] [call site] 03526
45 begin [function] [call site] 03527
45 end [function] [call site] 03528
45 RDKit::AtomElectrons::tv [function] [call site] 03529
45 RDKit::AtomElectrons::nb [function] [call site] 03530
45 RDKit::FMCS::push_back [function] [call site] 03531
46 RDKit::FMCS::push_back [function] [call site] 03532
46 back [function] [call site] 03533
45 begin [function] [call site] 03534
45 end [function] [call site] 03535
45 RDKit::FMCS::push_back [function] [call site] 03536
45 static_cast<std::uint8_t> [function] [call site] 03537
45 RDKit::BondElectrons::order [function] [call site] 03538
45 RDKit::FMCS::push_back [function] [call site] 03539
45 hash_range [function] [call site] 03540
45 DemoContainer::begin [function] [call site] 03541
46 DemoContainer::begin [function] [call site] 03542
45 boost::python::list_indexing_suite::append [function] [call site] 03543
46 push_back [function] [call site] 03544
43 std::stack::push [function] [call site] 03545
43 std::stack::empty [function] [call site] 03546
43 std::stack::top [function] [call site] 03547
43 std::stack::pop [function] [call site] 03548
43 RDKit::ConjElectrons::isBeginStackEmpty [function] [call site] 03549
44 empty [function] [call site] 03550
43 static_cast<int> [function] [call site] 03551
43 RDKit::ConjElectrons::pushToBeginStack [function] [call site] 03552
44 isStacked [function] [call site] 03553
44 setStacked [function] [call site] 03554
44 push [function] [call site] 03555
43 RDKit::ConjElectrons::popFromBeginStack [function] [call site] 03556
44 empty [function] [call site] 03557
44 top [function] [call site] 03558
44 pop [function] [call site] 03559
44 RDKit::AtomElectrons::clearStacked [function] [call site] 03560
44 RDKit::AtomElectrons::isDefinitive [function] [call site] 03561
43 RDKit::ConjElectrons::getAtomElectronsWithIdx [function] [call site] 03562
44 find [function] [call site] 03563
44 end [function] [call site] 03564
43 Eigen::internal::tuple_impl::tie [function] [call site] 03565
43 getAtomNeighbors [function] [call site] 03566
43 atom [function] [call site] 03567
43 RDKit::ConjElectrons::parent [function] [call site] 03568
43 static_cast<int> [function] [call site] 03569
43 RDKit::ConjElectrons::getAtomElectronsWithIdx [function] [call site] 03570
43 RDKit::AtomElectrons::isDefinitive [function] [call site] 03571
43 RDKit::ConjElectrons::getBondElectronsWithIdx [function] [call site] 03572
44 find [function] [call site] 03573
44 end [function] [call site] 03574
43 RDKit::AtomElectrons::isDefinitive [function] [call site] 03575
43 RDKit::ConjElectrons::pushToBeginStack [function] [call site] 03576
43 findAllowedBonds [function] [call site] 03577
43 isLastBond [function] [call site] 03578
43 setDefinitive [function] [call site] 03579
43 RDKit::ConjElectrons::pushToBeginStack [function] [call site] 03580
43 RDKit::ConjElectrons::ConjElectrons [function] [call site] 03581
43 RDKit::ConjElectrons::currElectrons [function] [call site] 03582
43 oe [function] [call site] 03583
43 oe [function] [call site] 03584
43 RDKit::ConjElectrons::ConjElectrons [function] [call site] 03585
43 std::stack::push [function] [call site] 03586
43 RDKit::ConjElectrons::getBondElectronsWithIdx [function] [call site] 03587
44 find [function] [call site] 03588
44 end [function] [call site] 03589
43 isLastBond [function] [call site] 03590
43 RDKit::ConjElectrons::getAtomElectronsWithIdx [function] [call site] 03591
44 find [function] [call site] 03592
44 end [function] [call site] 03593
43 RDKit::ConjElectrons::haveFP [function] [call site] 03594
44 JSMolList::insert [function] [call site] 03595
45 std::min [function] [call site] 03596
45 JSMolList::size [function] [call site] 03597
45 emplace [function] [call site] 03598
45 begin [function] [call site] 03599
45 RDDataManip::PyObjectManager::get [function] [call site] 03600
45 RDKit::ROMol::ROMol [function] [call site] 03601
45 JSMolList::size [function] [call site] 03602
44 RDKit::ConjElectrons::computeFP [function] [call site] 03603
43 RDKit::ConjElectrons::enumerateNonBonded [function] [call site] 03604
44 begin [function] [call site] 03605
44 end [function] [call site] 03606
44 std::vector::push_back [function] [call site] 03607
44 RDKit::ConjElectrons::currElectrons [function] [call site] 03608
44 RDKit::ResonanceUtils::getNumCombStartV [function] [call site] 03609
44 size [function] [call site] 03610
44 RDKit::ConjElectrons::ConjElectrons [function] [call site] 03611
44 RDKit::ConjElectrons::ConjElectrons [function] [call site] 03612
44 RDKit::ConjElectrons::getAtomElectronsWithIdx [function] [call site] 03613
44 RDKit::ConjElectrons::decrCurrElectrons [function] [call site] 03614
45 std::runtime_error [function] [call site] 03615
45 std::stringstream::str [function] [call site] 03616
44 RDKit::AtomElectrons::assignNonBonded [function] [call site] 03617
44 RDKit::ConjElectrons::assignFormalChargesAndStore [function] [call site] 03618
45 RDKit::ConjElectrons::assignFormalCharge [function] [call site] 03619
46 begin [function] [call site] 03620
46 end [function] [call site] 03621
46 RDKit::AtomElectrons::assignFormalCharge [function] [call site] 03622
47 RDKit::AtomElectrons::oe [function] [call site] 03623
45 RDKit::ConjElectrons::computeMetrics [function] [call site] 03624
46 begin [function] [call site] 03625
46 end [function] [call site] 03626
46 abs [function] [call site] 03627
46 RDKit::AtomElectrons::fc [function] [call site] 03628
46 RDKit::AtomElectrons::fc [function] [call site] 03629
46 size [function] [call site] 03630
46 RDKit::AtomElectrons::neededNbForOctet [function] [call site] 03631
46 RDKit::ConjElectrons::computeDistFormalCharges [function] [call site] 03632
46 RDKit::ConjElectrons::computeSumFormalChargeIdxs [function] [call site] 03633
46 RDKit::ConjElectrons::computeSumMultipleBondIdxs [function] [call site] 03634
45 RDKit::ConjElectrons::checkMetrics [function] [call site] 03635
46 RDKit::ConjElectrons::nbMissing [function] [call site] 03636
46 RDKit::ConjElectrons::nbMissing [function] [call site] 03637
46 flags [function] [call site] 03638
46 RDKit::ConjElectrons::nbMissing [function] [call site] 03639
46 RDKit::ConjElectrons::hasCationRightOfN [function] [call site] 03640
47 static_cast<bool> [function] [call site] 03641
46 RDKit::ConjElectrons::hasChargeSeparation [function] [call site] 03642
47 static_cast<bool> [function] [call site] 03643
46 flags [function] [call site] 03644
46 RDKit::ConjElectrons::nbMissing [function] [call site] 03645
46 flags [function] [call site] 03646
46 RDKit::ConjElectrons::hasCationRightOfN [function] [call site] 03647
46 flags [function] [call site] 03648
46 RDKit::ConjElectrons::hasChargeSeparation [function] [call site] 03649
45 RDKit::ConjElectrons::storeFP [function] [call site] 03650
46 JSMolList::insert [function] [call site] 03651
46 std::make_pair [function] [call site] 03652
46 RDKit::ConjElectrons::computeFP [function] [call site] 03653
45 RDKit::ConjElectrons::purgeMaps [function] [call site] 03654
46 DemoContainer::begin [function] [call site] 03655
47 DemoContainer::begin [function] [call site] 03656
46 boost::python::list_indexing_suite::append [function] [call site] 03657
47 push_back [function] [call site] 03658
46 RDKit::ConjElectrons::checkMetrics [function] [call site] 03659
47 RDKit::ConjElectrons::nbMissing [function] [call site] 03660
47 RDKit::ConjElectrons::nbMissing [function] [call site] 03661
47 flags [function] [call site] 03662
47 RDKit::ConjElectrons::nbMissing [function] [call site] 03663
47 RDKit::ConjElectrons::hasCationRightOfN [function] [call site] 03664
47 RDKit::ConjElectrons::hasChargeSeparation [function] [call site] 03665
47 flags [function] [call site] 03666
47 RDKit::ConjElectrons::nbMissing [function] [call site] 03667
47 flags [function] [call site] 03668
47 RDKit::ConjElectrons::hasCationRightOfN [function] [call site] 03669
47 flags [function] [call site] 03670
47 RDKit::ConjElectrons::hasChargeSeparation [function] [call site] 03671
46 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 03672
47 clear [function] [call site] 03673
47 size [function] [call site] 03674
47 std::runtime_error [function] [call site] 03675
47 std::runtime_error [function] [call site] 03676
47 static_cast<unsigned [call site] 03677
47 std::min [function] [call site] 03678
47 static_cast<int> [function] [call site] 03679
47 size [function] [call site] 03680
47 std::max [function] [call site] 03681
47 static_cast<int> [function] [call site] 03682
47 ceil [function] [call site] 03683
47 static_cast<double> [function] [call site] 03684
47 size [function] [call site] 03685
47 size [function] [call site] 03686
47 push_back [function] [call site] 03687
47 get [function] [call site] 03688
47 back [function] [call site] 03689
47 back [function] [call site] 03690
47 set [function] [call site] 03691
47 std::stable_sort [function] [call site] 03692
47 begin [function] [call site] 03693
47 end [function] [call site] 03694
47 at [function] [call site] 03695
47 RDKit::FMCS::MaximumCommonSubgraph::init [function] [call site] 03696
47 empty [function] [call site] 03697
47 RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds [function] [call site] 03698
47 MolToSmiles [function] [call site] 03699
47 getNumAtoms [function] [call site] 03700
47 getNumBonds [function] [call site] 03701
47 empty [function] [call site] 03702
47 RDKit::FMCS::MaximumCommonSubgraph::growSeeds [function] [call site] 03703
47 getMaxNumberBonds [function] [call site] 03704
47 MCS [function] [call site] 03705
47 RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds [function] [call site] 03706
47 front [function] [call site] 03707
47 getMaxNumberBonds [function] [call site] 03708
47 size [function] [call site] 03709
47 queryIsBondInRing [function] [call site] 03710
47 RDKit::FMCS::front [function] [call site] 03711
47 checkIfShouldAcceptMCS [function] [call site] 03712
47 std::vector<const [call site] 03713
47 RDKit::FMCS::MaximumCommonSubgraph::createSeedFromMCS [function] [call site] 03714
47 push_back [function] [call site] 03715
47 swap [function] [call site] 03716
47 at [function] [call site] 03717
47 at [function] [call site] 03718
47 getMaxNumberAtoms [function] [call site] 03719
47 getMaxNumberBonds [function] [call site] 03720
47 RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol [function] [call site] 03721
48 Seed::setStoreAllDegenerateMCS [function] [call site] 03722
48 resize [function] [call site] 03723
48 RDKit::ROMol::getNumBonds [function] [call site] 03724
49 atoms [function] [call site] 03725
49 getTotalNumHs [function] [call site] 03726
48 size [function] [call site] 03727
48 RDKit::ROMol::getNumAtoms [function] [call site] 03728
49 atoms [function] [call site] 03729
49 getTotalNumHs [function] [call site] 03730
48 size [function] [call site] 03731
48 size [function] [call site] 03732
48 getIdx [function] [call site] 03733
48 RDKit::ROMol::getNumAtoms [function] [call site] 03734
48 RDKit::FMCS::Seed::addAtom [function] [call site] 03735
48 RDKit::FMCS::Seed::addBond [function] [call site] 03736
48 RDPickers::empty [function] [call site] 03737
48 std::vector::push_back [function] [call site] 03738
48 std::vector::at [function] [call site] 03739
48 RDKit::ROMol::getNumAtoms [function] [call site] 03740
48 std::vector::at [function] [call site] 03741
48 std::vector::at [function] [call site] 03742
48 RDKit::ROMol::getAtomWithIdx [function] [call site] 03743
48 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03744
48 wrap_freefeat [function] [call site] 03745
49 RDKit::wrap [function] [call site] 03746
48 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03747
48 RDKit::FMCS::front [function] [call site] 03748
49 RDKit::FMCS::front [function] [call site] 03749
48 std::vector::at [function] [call site] 03750
48 getBeginAtomIdx [function] [call site] 03751
48 std::vector::at [function] [call site] 03752
48 getEndAtomIdx [function] [call site] 03753
48 std::vector::at [function] [call site] 03754
48 std::vector::at [function] [call site] 03755
48 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 03756
49 const_cast<Bond [call site] 03757
49 static_cast<const [call site] 03758
48 getBondType [function] [call site] 03759
48 RDKit::SubstanceGroup::getBondType [function] [call site] 03760
48 RDKit::SubstanceGroup::getBondType [function] [call site] 03761
48 RDKit::RWMol [function] [call site] 03762
48 MCS::QueryMolecule::getRingInfo [function] [call site] 03763
48 resize [function] [call site] 03764
49 rows [function] [call site] 03765
49 cols [function] [call site] 03766
49 RDKit::MinimalLib::parse_int_array [function] [call site] 03767
49 VERIFY [function] [call site] 03768
49 rows [function] [call site] 03769
49 MatrixReplacement::cols [function] [call site] 03770
49 matrix [function] [call site] 03771
49 VERIFY [function] [call site] 03772
49 rows [function] [call site] 03773
49 MatrixReplacement::cols [function] [call site] 03774
49 RDKit::MinimalLib::parse_int_array [function] [call site] 03775
49 VERIFY [function] [call site] 03776
49 size [function] [call site] 03777
49 matrix [function] [call site] 03778
49 VERIFY [function] [call site] 03779
49 size [function] [call site] 03780
48 RDKit::RingInfo::numRings [function] [call site] 03781
49 PRECONDITION [function] [call site] 03782
49 PRECONDITION [function] [call site] 03783
49 size [function] [call site] 03784
49 size [function] [call site] 03785
49 rdcast<unsigned [call site] 03786
49 size [function] [call site] 03787
48 RDKit::ROMol::getNumBonds [function] [call site] 03788
48 set [function] [call site] 03789
48 getIdx [function] [call site] 03790
48 bondRings [function] [call site] 03791
48 RDKit::FMCS::front [function] [call site] 03792
49 RDKit::FMCS::front [function] [call site] 03793
48 test [function] [call site] 03794
48 RDKit::ControlCHandler::reset [function] [call site] 03795
48 getIdx [function] [call site] 03796
48 RDKit::RingInfo::numAtomRings [function] [call site] 03797
48 RDKit::FMCS::front [function] [call site] 03798
49 RDKit::FMCS::front [function] [call site] 03799
48 setQuery [function] [call site] 03800
49 RDKit::ROMol::hasQuery [function] [call site] 03801
49 setQuery [function] [call site] 03802
50 RDKit::ROMol::hasQuery [function] [call site] 03803
50 setQuery [function] [call site] 03804
50 RDKit::Bond::getQuery [function] [call site] 03805
49 RDKit::Bond::getQuery [function] [call site] 03806
48 makeAtomIsotopeQuery [function] [call site] 03807
48 static_cast<int> [function] [call site] 03808
48 getIsotope [function] [call site] 03809
48 setQuery [function] [call site] 03810
48 makeAtomNumQuery [function] [call site] 03811
48 getAtomicNum [function] [call site] 03812
48 std::vector::at [function] [call site] 03813
48 expandQuery [function] [call site] 03814
48 makeAtomNumQuery [function] [call site] 03815
48 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03816
49 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 03817
48 second::getChiralTag [function] [call site] 03818
48 second::getChiralTag [function] [call site] 03819
48 QueryAtom::setChiralTag [function] [call site] 03820
48 second::getChiralTag [function] [call site] 03821
48 atomMembers [function] [call site] 03822
49 BCUT2D_tuple [function] [call site] 03823
49 atomMembers [function] [call site] 03824
50 BCUT2D_tuple [function] [call site] 03825
50 atomMembers [function] [call site] 03826
48 std::count_if [function] [call site] 03827
48 DemoContainer::begin [function] [call site] 03828
48 boost::python::list_indexing_suite::append [function] [call site] 03829
48 test [function] [call site] 03830
48 makeAtomInRingQuery [function] [call site] 03831
48 auto::setNegation [function] [call site] 03832
48 expandQuery [function] [call site] 03833
48 atomRings [function] [call site] 03834
48 RDKit::FMCS::front [function] [call site] 03835
48 ATOM_OR_QUERY::ATOM_OR_QUERY [function] [call site] 03836
48 RDKit::FilterCatalogEntry::setDescription [function] [call site] 03837
49 setVal [function] [call site] 03838
48 auto::addChild [function] [call site] 03839
48 QueryAtom::QUERYATOM_QUERY::CHILD_TYPE [function] [call site] 03840
48 makeAtomMinRingSizeQuery [function] [call site] 03841
48 makeAtomInNRingsQuery [function] [call site] 03842
48 auto::setNegation [function] [call site] 03843
48 auto::addChild [function] [call site] 03844
48 QueryAtom::QUERYATOM_QUERY::CHILD_TYPE [function] [call site] 03845
48 expandQuery [function] [call site] 03846
48 RDKit::ROMol::addAtom [function] [call site] 03847
49 PRECONDITION [function] [call site] 03848
49 PRECONDITION [function] [call site] 03849
49 Atom*::hasOwningMol [function] [call site] 03850
49 Atom*::getOwningMol [function] [call site] 03851
49 RDKit::QueryBond::copy [function] [call site] 03852
49 RDKit::Conformer::setOwningMol [function] [call site] 03853
49 boost::add_vertex [function] [call site] 03854
49 Atom*::setIdx [function] [call site] 03855
49 replaceAtomBookmark [function] [call site] 03856
49 setAtomPos [function] [call site] 03857
49 RDGeom::Point3D [function] [call site] 03858
49 rdcast<unsigned [call site] 03859
48 RDKit::FMCS::front [function] [call site] 03860
48 std::vector::at [function] [call site] 03861
48 getBeginAtomIdx [function] [call site] 03862
48 std::vector::at [function] [call site] 03863
48 getEndAtomIdx [function] [call site] 03864
48 RDKit::Bond::setBeginAtomIdx [function] [call site] 03865
49 URANGE_CHECK [function] [call site] 03866
49 getOwningMol [function] [call site] 03867
48 RDKit::Bond::setEndAtomIdx [function] [call site] 03868
49 URANGE_CHECK [function] [call site] 03869
49 getOwningMol [function] [call site] 03870
48 setQuery [function] [call site] 03871
49 RDKit::ROMol::hasQuery [function] [call site] 03872
49 setQuery [function] [call site] 03873
49 RDKit::Bond::getQuery [function] [call site] 03874
48 makeBondOrderEqualsQuery [function] [call site] 03875
48 getBondType [function] [call site] 03876
48 std::vector::at [function] [call site] 03877
48 expandQuery [function] [call site] 03878
49 RDKit::ROMol::hasQuery [function] [call site] 03879
49 RDKit::Bond::getQuery [function] [call site] 03880
49 expandQuery [function] [call site] 03881
49 RDKit::QueryBond::copy [function] [call site] 03882
48 makeBondOrderEqualsQuery [function] [call site] 03883
48 RDKit::SubstanceGroup::getBondType [function] [call site] 03884
49 PRECONDITION [function] [call site] 03885
49 std::find [function] [call site] 03886
49 begin [function] [call site] 03887
49 end [function] [call site] 03888
49 end [function] [call site] 03889
49 getBondWithIdx [function] [call site] 03890
49 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 03891
49 SubstanceGroupException [function] [call site] 03892
49 std::ostringstream::str [function] [call site] 03893
48 second::getStereo [function] [call site] 03894
48 QueryBond::setStereo [function] [call site] 03895
48 second::getStereo [function] [call site] 03896
48 RDKit::RingInfo::numBondRings [function] [call site] 03897
48 getIdx [function] [call site] 03898
48 makeBondIsInRingQuery [function] [call site] 03899
48 auto::setNegation [function] [call site] 03900
48 expandQuery [function] [call site] 03901
48 RDKit::ROMol::addBond [function] [call site] 03902
49 PRECONDITION [function] [call site] 03903
49 PRECONDITION [function] [call site] 03904
49 Bond*::hasOwningMol [function] [call site] 03905
49 Bond*::getOwningMol [function] [call site] 03906
49 URANGE_CHECK [function] [call site] 03907
49 Bond*::getBeginAtomIdx [function] [call site] 03908
49 RDKit::ROMol::getNumAtoms [function] [call site] 03909
49 URANGE_CHECK [function] [call site] 03910
49 Bond*::getEndAtomIdx [function] [call site] 03911
49 RDKit::ROMol::getNumAtoms [function] [call site] 03912
49 PRECONDITION [function] [call site] 03913
49 Bond*::getBeginAtomIdx [function] [call site] 03914
49 Bond*::getEndAtomIdx [function] [call site] 03915
49 PRECONDITION [function] [call site] 03916
49 RDKit::Chirality::detail::pickBondToWedge [function] [call site] 03917
49 Bond*::getBeginAtomIdx [function] [call site] 03918
49 Bond*::getEndAtomIdx [function] [call site] 03919
49 RDKit::QueryBond::copy [function] [call site] 03920
49 RDKit::Conformer::setOwningMol [function] [call site] 03921
49 CHECK_INVARIANT [function] [call site] 03922
49 Bond*::setIdx [function] [call site] 03923
48 std::make_pair [function] [call site] 03924
48 MolToSmarts [function] [call site] 03925
47 std::move [function] [call site] 03926
47 std::move [function] [call site] 03927
47 transform [function] [call site] 03928
47 begin [function] [call site] 03929
47 end [function] [call site] 03930
47 std::inserter [function] [call site] 03931
47 boost::python::list_indexing_suite::append [function] [call site] 03932
48 push_back [function] [call site] 03933
47 RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol [function] [call site] 03934
47 MolToSmiles [function] [call site] 03935
47 printf [function] [call site] 03936
47 keyssize [function] [call site] 03937
47 fullsize [function] [call site] 03938
47 boost::dynamic_bitset::find_first [function] [call site] 03939
47 getRingInfo [function] [call site] 03940
47 boost::dynamic_bitset::find_next [function] [call site] 03941
47 clear [function] [call site] 03942
46 mol_nm_hash [function] [call site] 03943
47 searchMolCache [function] [call site] 03944
48 SearchValueCache [function] [call site] 03945
49 createCache [function] [call site] 03946
50 elog [function] [call site] 03947
50 MemoryContextAllocZero [function] [call site] 03948
50 MemoryContextAllocZero [function] [call site] 03949
50 MemoryContextAlloc [function] [call site] 03950
50 MemoryContextRegisterResetCallback [function] [call site] 03951
49 cmpDatum [function] [call site] 03952
50 DATUMSIZE [function] [call site] 03953
50 DATUMSIZE [function] [call site] 03954
50 memcmp [function] [call site] 03955
50 DatumGetPointer [function] [call site] 03956
50 DatumGetPointer [function] [call site] 03957
49 Assert [function] [call site] 03958
49 fetchData [function] [call site] 03959
50 DatumGetMolP [function] [call site] 03960
50 MemoryContextAlloc [function] [call site] 03961
50 VARSIZE [function] [call site] 03962
50 memcpy [function] [call site] 03963
50 VARSIZE [function] [call site] 03964
50 fetchData [function] [call site] 03965
50 constructROMol [function] [call site] 03966
51 RDKit::ROMol::ROMol [function] [call site] 03967
51 RDKit::MolPickler::molFromPickle [function] [call site] 03968
51 elog [function] [call site] 03969
51 what [function] [call site] 03970
51 elog [function] [call site] 03971
50 fetchData [function] [call site] 03972
50 MemoryContextSwitchTo [function] [call site] 03973
50 makeMolSignature [function] [call site] 03974
51 RDKit::PatternFingerprintMol [function] [call site] 03975
52 PRECONDITION [function] [call site] 03976
52 PRECONDITION [function] [call site] 03977
52 size [function] [call site] 03978
52 RDKit::ROMol::getNumAtoms [function] [call site] 03979
52 PRECONDITION [function] [call site] 03980
52 ExplicitBitVect::getNumBits [function] [call site] 03981
52 ExplicitBitVect::ExplicitBitVect [function] [call site] 03982
53 ExplicitBitVect::_initForSize [function] [call site] 03983
54 reset [function] [call site] 03984
54 boost::dynamic_bitset<>::dynamic_bitset<> [function] [call site] 03985
53 set [function] [call site] 03986
52 RDKit::updatePatternFingerprint [function] [call site] 03987
53 PRECONDITION [function] [call site] 03988
53 PRECONDITION [function] [call site] 03989
53 size [function] [call site] 03990
53 RDKit::ROMol::getNumAtoms [function] [call site] 03991
53 PRECONDITION [function] [call site] 03992
53 ExplicitBitVect::getNumBits [function] [call site] 03993
53 std::vector::reserve [function] [call site] 03994
53 pattern_flyweight [function] [call site] 03995
53 CHECK_INVARIANT [function] [call site] 03996
53 std::vector::push_back [function] [call site] 03997
53 ROMol::getRingInfo [function] [call site] 03998
53 RDKit::MolOps::fastFindRings [function] [call site] 03999
53 RDKit::ROMol::getNumAtoms [function] [call site] 04000
53 RDKit::ROMol::getNumBonds [function] [call site] 04001
53 RDKit::ROMol::getNumBonds [function] [call site] 04002
53 RDKit::make_query_atoms [function] [call site] 04003
53 hasQuery [function] [call site] 04004
53 getQuery [function] [call site] 04005
53 RDKit::isComplexQuery [function] [call site] 04006
54 PRECONDITION [function] [call site] 04007
54 RDKit::ROMol::hasQuery [function] [call site] 04008
54 RDKit::Bond::getQuery [function] [call site] 04009
55 PRECONDITION [function] [call site] 04010
54 RDKit::Bond::getQuery [function] [call site] 04011
54 RDKit::Bond::getQuery [function] [call site] 04012
54 RDKit::Bond::getQuery [function] [call site] 04013
54 RDKit::Bond::getQuery [function] [call site] 04014
54 RDKit::Bond::getQuery [function] [call site] 04015
54 getDescription [function] [call site] 04016
54 getNegation [function] [call site] 04017
54 static_cast<BOND_EQUALS_QUERY [call site] 04018
54 RDDataManip::PyObjectManager::get [function] [call site] 04019
54 static_cast<BOND_EQUALS_QUERY [call site] 04020
54 RDDataManip::PyObjectManager::get [function] [call site] 04021
53 set [function] [call site] 04022
53 getIdx [function] [call site] 04023
53 count_wedged_bonds [function] [call site] 04024
53 RDKit::isPatternComplexQuery [function] [call site] 04025
54 RDKit::ROMol::hasQuery [function] [call site] 04026
54 RDKit::Bond::getQuery [function] [call site] 04027
54 RDKit::Bond::getQuery [function] [call site] 04028
53 set [function] [call site] 04029
53 getIdx [function] [call site] 04030
53 RDKit::isTautomerBondQuery [function] [call site] 04031
54 RDKit::Bond::getQuery [function] [call site] 04032
53 set [function] [call site] 04033
53 getIdx [function] [call site] 04034
53 RDKit::SubstructMatch [function] [call site] 04035
53 getNumAtoms [function] [call site] 04036
53 getNumBonds [function] [call site] 04037
53 hash_combine [function] [call site] 04038
53 ExplicitBitVect::setBit [function] [call site] 04039
54 IndexErrorException [function] [call site] 04040
53 size [function] [call site] 04041
53 hash_combine [function] [call site] 04042
53 RDKit::ROMol::getAtomWithIdx [function] [call site] 04043
53 Eigen::internal::tuple_impl::tie [function] [call site] 04044
53 getEdges [function] [call site] 04045
53 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04046
53 Bond*::getBeginAtomIdx [function] [call site] 04047
53 Bond*::getEndAtomIdx [function] [call site] 04048
53 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04049
53 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04050
53 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04051
53 Bond*::getIsAromatic [function] [call site] 04052
53 RDKit::SubstanceGroup::getBondType [function] [call site] 04053
53 RDKit::SubstanceGroup::getBondType [function] [call site] 04054
53 RDKit::SubstanceGroup::getBondType [function] [call site] 04055
53 hash_combine [function] [call site] 04056
53 Bond*::getIsAromatic [function] [call site] 04057
53 hash_combine [function] [call site] 04058
53 RDKit::SubstanceGroup::getBondType [function] [call site] 04059
53 RDKit::SubstanceGroup::getBondType [function] [call site] 04060
53 hash_combine [function] [call site] 04061
53 ExplicitBitVect::setBit [function] [call site] 04062
53 ExplicitBitVect::setBit [function] [call site] 04063
51 getSubstructFpSize [function] [call site] 04064
52 initRDKitGUC [function] [call site] 04065
53 DefineCustomRealVariable [function] [call site] 04066
53 DefineCustomRealVariable [function] [call site] 04067
53 DefineCustomBoolVariable [function] [call site] 04068
53 DefineCustomBoolVariable [function] [call site] 04069
53 DefineCustomIntVariable [function] [call site] 04070
53 DefineCustomIntVariable [function] [call site] 04071
53 DefineCustomIntVariable [function] [call site] 04072
53 DefineCustomIntVariable [function] [call site] 04073
53 DefineCustomIntVariable [function] [call site] 04074
53 DefineCustomIntVariable [function] [call site] 04075
53 DefineCustomIntVariable [function] [call site] 04076
53 DefineCustomIntVariable [function] [call site] 04077
53 DefineCustomIntVariable [function] [call site] 04078
53 DefineCustomIntVariable [function] [call site] 04079
53 DefineCustomIntVariable [function] [call site] 04080
53 DefineCustomBoolVariable [function] [call site] 04081
53 DefineCustomRealVariable [function] [call site] 04082
53 DefineCustomBoolVariable [function] [call site] 04083
53 DefineCustomRealVariable [function] [call site] 04084
53 DefineCustomBoolVariable [function] [call site] 04085
53 DefineCustomIntVariable [function] [call site] 04086
53 DefineCustomIntVariable [function] [call site] 04087
53 DefineCustomIntVariable [function] [call site] 04088
51 BitVectToBinaryText [function] [call site] 04089
52 ExplicitBitVect::getNumBits [function] [call site] 04090
52 ExplicitBitVect::getNumBits [function] [call site] 04091
52 ExplicitBitVect::getNumBits [function] [call site] 04092
52 SparseBitVect::getBit [function] [call site] 04093
53 checkIndex [function] [call site] 04094
53 IndexErrorException [function] [call site] 04095
53 count [function] [call site] 04096
52 ExplicitBitVect::getNumBits [function] [call site] 04097
51 palloc0 [function] [call site] 04098
51 memcpy [function] [call site] 04099
51 VARDATA [function] [call site] 04100
51 std::string::data [function] [call site] 04101
51 size [function] [call site] 04102
51 SET_VARSIZE [function] [call site] 04103
51 elog [function] [call site] 04104
50 MemoryContextSwitchTo [function] [call site] 04105
50 DatumGetXQMolP [function] [call site] 04106
50 MemoryContextAlloc [function] [call site] 04107
50 VARSIZE [function] [call site] 04108
50 memcpy [function] [call site] 04109
50 VARSIZE [function] [call site] 04110
50 fetchData [function] [call site] 04111
50 constructXQMol [function] [call site] 04112
51 RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol [function] [call site] 04113
52 RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromBinary [function] [call site] 04114
53 write [function] [call site] 04115
53 std::string::c_str [function] [call site] 04116
53 std::string::length [function] [call site] 04117
53 streamRead [function] [call site] 04118
53 ValueErrorException [function] [call site] 04119
53 streamRead [function] [call site] 04120
53 ValueErrorException [function] [call site] 04121
53 streamRead [function] [call site] 04122
53 streamRead [function] [call site] 04123
53 std::make_unique<RWMol> [function] [call site] 04124
53 streamRead [function] [call site] 04125
53 std::make_unique<MolBundle> [function] [call site] 04126
53 streamRead [function] [call site] 04127
53 std::make_unique<TautomerQuery> [function] [call site] 04128
53 readTautomerQueries [function] [call site] 04129
53 UNDER_CONSTRUCTION [function] [call site] 04130
52 RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromJSON [function] [call site] 04131
53 std::istringstream::str [function] [call site] 04132
53 bpt::read_json [function] [call site] 04133
53 RDDataManip::PyObjectManager::get [function] [call site] 04134
53 from_pt<ExtendedQueryMol::RWMol_T> [function] [call site] 04135
53 from_pt<ExtendedQueryMol::MolBundle_T> [function] [call site] 04136
53 from_pt<ExtendedQueryMol::TautomerQuery_T> [function] [call site] 04137
53 from_pt<ExtendedQueryMol::TautomerBundle_T> [function] [call site] 04138
53 UNDER_CONSTRUCTION [function] [call site] 04139
53 ValueErrorException [function] [call site] 04140
51 elog [function] [call site] 04141
51 what [function] [call site] 04142
51 elog [function] [call site] 04143
51 what [function] [call site] 04144
51 elog [function] [call site] 04145
50 DatumGetBfpP [function] [call site] 04146
50 MemoryContextAlloc [function] [call site] 04147
50 VARSIZE [function] [call site] 04148
50 memcpy [function] [call site] 04149
50 VARSIZE [function] [call site] 04150
50 fetchData [function] [call site] 04151
50 constructCBfp [function] [call site] 04152
51 VARDATA [function] [call site] 04153
51 VARSIZE [function] [call site] 04154
51 std::string::string [function] [call site] 04155
51 elog [function] [call site] 04156
50 fetchData [function] [call site] 04157
50 MemoryContextSwitchTo [function] [call site] 04158
50 makeBfpSignature [function] [call site] 04159
51 palloc0 [function] [call site] 04160
51 SET_VARSIZE [function] [call site] 04161
51 bitstringWeight [function] [call site] 04162
52 POPCNT [function] [call site] 04163
52 POPCNT [function] [call site] 04164
52 POPCNT [function] [call site] 04165
52 POPCNT [function] [call site] 04166
52 POPCNT [function] [call site] 04167
51 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 04168
52 PRECONDITION [function] [call site] 04169
52 RDKit::make_query_atoms [function] [call site] 04170
52 getIdx [function] [call site] 04171
52 RDKit::SmilesWrite::GetAtomSmiles [function] [call site] 04172
52 RDKit::grab_str [function] [call site] 04173
52 format [function] [call site] 04174
52 ROMol::getConformer [function] [call site] 04175
52 Conformer::getAtomPos [function] [call site] 04176
52 getIdx [function] [call site] 04177
52 hasProp [function] [call site] 04178
52 getProp [function] [call site] 04179
52 getDrawCoords [function] [call site] 04180
52 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 04181
52 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 04182
52 outputMetaData [function] [call site] 04183
52 count_wedged_bonds [function] [call site] 04184
52 getIdx [function] [call site] 04185
52 getBeginAtomIdx [function] [call site] 04186
52 getEndAtomIdx [function] [call site] 04187
52 RDKit::SmilesWrite::GetBondSmiles [function] [call site] 04188
52 outputMetaData [function] [call site] 04189
51 memcpy [function] [call site] 04190
51 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 04191
50 MemoryContextSwitchTo [function] [call site] 04192
50 DatumGetSfpP [function] [call site] 04193
50 MemoryContextAlloc [function] [call site] 04194
50 VARSIZE [function] [call site] 04195
50 memcpy [function] [call site] 04196
50 VARSIZE [function] [call site] 04197
50 fetchData [function] [call site] 04198
50 constructCSfp [function] [call site] 04199
51 VARDATA [function] [call site] 04200
51 VARSIZE [function] [call site] 04201
51 RDKit::getSparseFP [function] [call site] 04202
52 RDKit::getSparseFPBulk [function] [call site] 04203
53 AtomPair::getAtomPairGenerator<std::uint64_t> [function] [call site] 04204
53 MorganFingerprint::getMorganGenerator<std::uint64_t> [function] [call site] 04205
53 RDKitFP::getRDKitFPGenerator<std::uint64_t> [function] [call site] 04206
53 TopologicalTorsion::getTopologicalTorsionGenerator<std::uint64_t> [function] [call site] 04207
53 UnimplementedFPException [function] [call site] 04208
53 std::vector<SparseBitVect [call site] 04209
53 RDKit::FMCS::push_back [function] [call site] 04210
54 RDKit::FMCS::push_back [function] [call site] 04211
54 back [function] [call site] 04212
53 RDKit::FingerprintGenerator<OutputType>::getSparseFingerprint [function] [call site] 04213
54 std::min [function] [call site] 04214
54 tmax [function] [call site] 04215
55 std::max [function] [call site] 04216
54 getResultSize [function] [call site] 04217
54 size [function] [call site] 04218
54 setupTempAdditionalOutput [function] [call site] 04219
54 RDKit::ROMol::getNumAtoms [function] [call site] 04220
54 RDKit::FingerprintGenerator<OutputType>::getFingerprintHelper [function] [call site] 04221
55 RDKit::RDProps::hasProp [function] [call site] 04222
55 std::unique_ptr<ROMol> [function] [call site] 04223
55 RDKit::ROMol::ROMol [function] [call site] 04224
55 RDKit::MolOps::assignStereochemistry [function] [call site] 04225
55 std::unique_ptr::get [function] [call site] 04226
55 reinitAdditionalOutput [function] [call site] 04227
55 RDKit::ROMol::getNumAtoms [function] [call site] 04228
55 std::unique_ptr::reset [function] [call site] 04229
55 std::vector<std::uint32_t>::uint32_t> [function] [call site] 04230
55 std::unique_ptr::reset [function] [call site] 04231
55 getAtomInvariants [function] [call site] 04232
55 std::unique_ptr::reset [function] [call site] 04233
55 std::vector<std::uint32_t>::uint32_t> [function] [call site] 04234
55 std::unique_ptr::reset [function] [call site] 04235
55 getBondInvariants [function] [call site] 04236
55 getEnvironments [function] [call site] 04237
55 std::unique_ptr::get [function] [call site] 04238
55 std::unique_ptr::get [function] [call site] 04239
55 std::make_unique<SparseIntVect<OutputType>> [function] [call site] 04240
55 getResultSize [function] [call site] 04241
55 std::unique_ptr::reset [function] [call site] 04242
55 rng_type::rng_type [function] [call site] 04243
55 std::unique_ptr::reset [function] [call site] 04244
55 distrib_type::distrib_type [function] [call site] 04245
55 std::unique_ptr::reset [function] [call site] 04246
55 source_type::source_type [function] [call site] 04247
55 getBitId [function] [call site] 04248
56 PRECONDITION [function] [call site] 04249
56 tmax [function] [call site] 04250
56 RDKit::pullPackedIntFromString [function] [call site] 04251
57 UCHAR [function] [call site] 04252
57 UCHAR [function] [call site] 04253
57 UCHAR [function] [call site] 04254
57 UCHAR [function] [call site] 04255
57 UCHAR [function] [call site] 04256
57 UCHAR [function] [call site] 04257
57 UCHAR [function] [call site] 04258
55 std::unique_ptr::get [function] [call site] 04259
55 std::unique_ptr::get [function] [call site] 04260
55 RDKit::SparseIntVect::setVal [function] [call site] 04261
56 RDKit::SparseIntVect::checkIndex [function] [call site] 04262
57 tmax [function] [call site] 04263
56 IndexErrorException [function] [call site] 04264
56 static_cast<int> [function] [call site] 04265
56 erase [function] [call site] 04266
55 RDKit::SparseIntVect::getVal [function] [call site] 04267
56 RDKit::SparseIntVect::checkIndex [function] [call site] 04268
56 IndexErrorException [function] [call site] 04269
56 static_cast<int> [function] [call site] 04270
56 find [function] [call site] 04271
56 end [function] [call site] 04272
55 updateAdditionalOutput [function] [call site] 04273
55 std::unique_ptr::seed [function] [call site] 04274
55 static_cast<rng_type::result_type> [function] [call site] 04275
55 RDKit::SparseIntVect::setVal [function] [call site] 04276
55 RDKit::SparseIntVect::getVal [function] [call site] 04277
55 updateAdditionalOutput [function] [call site] 04278
54 std::make_unique<SparseBitVect> [function] [call site] 04279
54 auto::getNonzeroElements [function] [call site] 04280
54 size [function] [call site] 04281
54 static_cast<int> [function] [call site] 04282
54 size [function] [call site] 04283
54 SparseBitVect::setBit [function] [call site] 04284
55 ValueErrorException [function] [call site] 04285
55 checkIndex [function] [call site] 04286
55 IndexErrorException [function] [call site] 04287
55 insert [function] [call site] 04288
54 duplicateAdditionalOutputBit [function] [call site] 04289
54 static_cast<OutputType> [function] [call site] 04290
54 SparseBitVect::setBit [function] [call site] 04291
51 elog [function] [call site] 04292
50 fetchData [function] [call site] 04293
50 MemoryContextSwitchTo [function] [call site] 04294
50 makeSfpSignature [function] [call site] 04295
51 palloc0 [function] [call site] 04296
51 SET_VARSIZE [function] [call site] 04297
51 VARDATA [function] [call site] 04298
51 auto*::getNonzeroElements [function] [call site] 04299
51 auto*::getNonzeroElements [function] [call site] 04300
50 MemoryContextSwitchTo [function] [call site] 04301
50 DatumGetReactionP [function] [call site] 04302
50 MemoryContextAlloc [function] [call site] 04303
50 VARSIZE [function] [call site] 04304
50 memcpy [function] [call site] 04305
50 VARSIZE [function] [call site] 04306
50 fetchData [function] [call site] 04307
50 constructChemReact [function] [call site] 04308
51 RDKit::ChemicalReaction::ChemicalReaction [function] [call site] 04309
52 RDKit::ReactionPickler::reactionFromPickle [function] [call site] 04310
53 PRECONDITION [function] [call site] 04311
53 streamRead [function] [call site] 04312
53 ReactionPicklerException [function] [call site] 04313
53 streamRead [function] [call site] 04314
53 ReactionPicklerException [function] [call site] 04315
53 streamRead [function] [call site] 04316
53 streamRead [function] [call site] 04317
53 streamRead [function] [call site] 04318
53 BOOST_LOG [function] [call site] 04319
53 RDKit::ReactionPickler::_depickle [function] [call site] 04320
54 PRECONDITION [function] [call site] 04321
54 streamRead [function] [call site] 04322
54 streamRead [function] [call site] 04323
54 streamRead [function] [call site] 04324
54 streamRead [function] [call site] 04325
54 RDKit::setImplicitPropertiesFlag [function] [call site] 04326
54 streamRead [function] [call site] 04327
54 ReactionPicklerException [function] [call site] 04328
54 RDKit::RWMol [function] [call site] 04329
54 RDKit::MolPickler::molFromPickle [function] [call site] 04330
54 RDKit::addReactantTemplate [function] [call site] 04331
55 RDKit::FMCS::push_back [function] [call site] 04332
56 RDKit::FMCS::push_back [function] [call site] 04333
56 back [function] [call site] 04334
55 rdcast<unsigned [call site] 04335
55 size [function] [call site] 04336
54 ROMOL_SPTR [function] [call site] 04337
54 streamRead [function] [call site] 04338
54 ReactionPicklerException [function] [call site] 04339
54 streamRead [function] [call site] 04340
54 ReactionPicklerException [function] [call site] 04341
54 RDKit::RWMol [function] [call site] 04342
54 RDKit::MolPickler::molFromPickle [function] [call site] 04343
54 RDKit::addProductTemplate [function] [call site] 04344
55 RDKit::FMCS::push_back [function] [call site] 04345
56 RDKit::FMCS::push_back [function] [call site] 04346
56 back [function] [call site] 04347
55 rdcast<unsigned [call site] 04348
55 size [function] [call site] 04349
54 ROMOL_SPTR [function] [call site] 04350
54 streamRead [function] [call site] 04351
54 ReactionPicklerException [function] [call site] 04352
54 streamRead [function] [call site] 04353
54 ReactionPicklerException [function] [call site] 04354
54 RDKit::RWMol [function] [call site] 04355
54 RDKit::MolPickler::molFromPickle [function] [call site] 04356
54 RDKit::addAgentTemplate [function] [call site] 04357
55 RDKit::FMCS::push_back [function] [call site] 04358
56 RDKit::FMCS::push_back [function] [call site] 04359
56 back [function] [call site] 04360
55 rdcast<unsigned [call site] 04361
55 size [function] [call site] 04362
54 ROMOL_SPTR [function] [call site] 04363
54 streamRead [function] [call site] 04364
54 ReactionPicklerException [function] [call site] 04365
54 streamRead [function] [call site] 04366
54 streamRead [function] [call site] 04367
54 updateSubstructMatchParamsFromJSON [function] [call site] 04368
54 RDKit::getSubstructParams [function] [call site] 04369
54 streamRead [function] [call site] 04370
54 ReactionPicklerException [function] [call site] 04371
54 streamRead [function] [call site] 04372
54 RDKit::ReactionPickler::_unpickleProperties [function] [call site] 04373
55 streamReadProps [function] [call site] 04374
54 streamRead [function] [call site] 04375
54 ReactionPicklerException [function] [call site] 04376
51 RDKit::ReactionPickler::reactionFromPickle [function] [call site] 04377
51 elog [function] [call site] 04378
51 what [function] [call site] 04379
51 elog [function] [call site] 04380
50 fetchData [function] [call site] 04381
50 MemoryContextSwitchTo [function] [call site] 04382
50 makeReactionSign [function] [call site] 04383
51 static_cast<FingerprintType> [function] [call site] 04384
51 getReactionSubstructFpType [function] [call site] 04385
52 initRDKitGUC [function] [call site] 04386
51 getReactionSubstructFpSize [function] [call site] 04387
52 initRDKitGUC [function] [call site] 04388
51 getIgnoreReactionAgents [function] [call site] 04389
52 initRDKitGUC [function] [call site] 04390
51 getReactionStructuralFPAgentBitRatio [function] [call site] 04391
52 initRDKitGUC [function] [call site] 04392
51 RDKit::StructuralFingerprintChemReaction [function] [call site] 04393
52 PRECONDITION [function] [call site] 04394
52 ceil [function] [call site] 04395
52 static_cast<double> [function] [call site] 04396
52 RDKit::generateFingerprintChemReactionAsBitVect [function] [call site] 04397
53 PRECONDITION [function] [call site] 04398
53 ExplicitBitVect::ExplicitBitVect [function] [call site] 04399
53 RDKit::getStartIterator [function] [call site] 04400
54 RDKit::beginReactantTemplates [function] [call site] 04401
55 DemoContainer::begin [function] [call site] 04402
56 DemoContainer::begin [function] [call site] 04403
54 RDKit::beginProductTemplates [function] [call site] 04404
55 DemoContainer::begin [function] [call site] 04405
56 DemoContainer::begin [function] [call site] 04406
54 RDKit::beginAgentTemplates [function] [call site] 04407
55 DemoContainer::begin [function] [call site] 04408
56 DemoContainer::begin [function] [call site] 04409
53 RDKit::getEndIterator [function] [call site] 04410
54 RDKit::endReactantTemplates [function] [call site] 04411
55 boost::python::list_indexing_suite::append [function] [call site] 04412
56 push_back [function] [call site] 04413
54 RDKit::endProductTemplates [function] [call site] 04414
55 boost::python::list_indexing_suite::append [function] [call site] 04415
56 push_back [function] [call site] 04416
54 RDKit::endAgentTemplates [function] [call site] 04417
55 boost::python::list_indexing_suite::append [function] [call site] 04418
56 push_back [function] [call site] 04419
53 generateFingerprintAsBitVect [function] [call site] 04420
54 RDKit::ROMol::updatePropertyCache [function] [call site] 04421
54 RDKit::AtomPair::AtomPairArguments::AtomPairArguments [function] [call site] 04422
55 PRECONDITION [function] [call site] 04423
54 RDKit::AtomPair::getAtomPairGenerator<std::uint32_t> [function] [call site] 04424
54 std::unique_ptr::getFingerprint [function] [call site] 04425
54 RDKit::RDKitFP::RDKitFPArguments::RDKitFPArguments [function] [call site] 04426
55 PRECONDITION [function] [call site] 04427
55 PRECONDITION [function] [call site] 04428
54 RDKit::RDKitFP::getRDKitFPGenerator<std::uint32_t> [function] [call site] 04429
54 std::unique_ptr::getFingerprint [function] [call site] 04430
54 RDKit::TopologicalTorsion::TopologicalTorsionArguments::TopologicalTorsionArguments [function] [call site] 04431
54 RDKit::TopologicalTorsion::getTopologicalTorsionGenerator< [call site] 04432
7 std::uint64_t> [function] [call site] 04433
54 std::unique_ptr::getFingerprint [function] [call site] 04434
54 RDKit::ROMol::getRingInfo [function] [call site] 04435
54 RDKit::ROMol::updatePropertyCache [function] [call site] 04436
54 RDKit::MolOps::findSSSR [function] [call site] 04437
54 RDKit::MorganFingerprint::getMorganGenerator<std::uint32_t> [function] [call site] 04438
54 std::unique_ptr::getFingerprint [function] [call site] 04439
54 RDKit::PatternFingerprintMol [function] [call site] 04440
54 RDKit::ChemicalReactionException [function] [call site] 04441
54 std::stringstream::str [function] [call site] 04442
52 RDKit::generateFingerprintChemReactionAsBitVect [function] [call site] 04443
52 ExplicitBitVect::ExplicitBitVect [function] [call site] 04444
52 RDKit::generateFingerprintChemReactionAsBitVect [function] [call site] 04445
51 BitVectToBinaryText [function] [call site] 04446
51 palloc0 [function] [call site] 04447
51 memcpy [function] [call site] 04448
51 VARDATA [function] [call site] 04449
51 std::string::data [function] [call site] 04450
51 size [function] [call site] 04451
51 SET_VARSIZE [function] [call site] 04452
51 elog [function] [call site] 04453
50 MemoryContextSwitchTo [function] [call site] 04454
50 elog [function] [call site] 04455
49 MemoryContextAllocZero [function] [call site] 04456
49 makeEntry [function] [call site] 04457
50 MemoryContextAlloc [function] [call site] 04458
50 DATUMSIZE [function] [call site] 04459
50 memcpy [function] [call site] 04460
50 DatumGetPointer [function] [call site] 04461
50 DatumGetPointer [function] [call site] 04462
50 DATUMSIZE [function] [call site] 04463
49 fetchData [function] [call site] 04464
49 cmpDatum [function] [call site] 04465
49 moveFirst [function] [call site] 04466
50 Assert [function] [call site] 04467
50 Assert [function] [call site] 04468
50 Assert [function] [call site] 04469
50 Assert [function] [call site] 04470
49 Assert [function] [call site] 04471
49 fetchData [function] [call site] 04472
49 MemoryContextAllocZero [function] [call site] 04473
49 makeEntry [function] [call site] 04474
49 fetchData [function] [call site] 04475
49 cleanupData [function] [call site] 04476
50 pfree [function] [call site] 04477
50 DatumGetPointer [function] [call site] 04478
50 pfree [function] [call site] 04479
50 freeCROMol [function] [call site] 04480
50 pfree [function] [call site] 04481
50 pfree [function] [call site] 04482
50 freeCXQMol [function] [call site] 04483
50 pfree [function] [call site] 04484
50 pfree [function] [call site] 04485
50 freeCBfp [function] [call site] 04486
50 pfree [function] [call site] 04487
50 pfree [function] [call site] 04488
50 freeCSfp [function] [call site] 04489
50 pfree [function] [call site] 04490
50 pfree [function] [call site] 04491
50 freeChemReaction [function] [call site] 04492
50 pfree [function] [call site] 04493
50 elog [function] [call site] 04494
50 memset [function] [call site] 04495
49 moveFirst [function] [call site] 04496
49 makeEntry [function] [call site] 04497
49 fetchData [function] [call site] 04498
49 qsort [function] [call site] 04499
47 PG_GETARG_DATUM [function] [call site] 04500
47 Assert [function] [call site] 04501
47 Assert [function] [call site] 04502
47 strlen [function] [call site] 04503
47 free [function] [call site] 04504
47 PG_RETURN_CSTRING [function] [call site] 04505
46 boost::python::list_indexing_suite::append [function] [call site] 04506
47 push_back [function] [call site] 04507
46 RDKit::FMCS::erase [function] [call site] 04508
47 RDKit::FMCS::erase [function] [call site] 04509
46 RDKit::FMCS::erase [function] [call site] 04510
47 RDKit::FMCS::erase [function] [call site] 04511
45 RDKit::ConjElectrons::updateDegCount [function] [call site] 04512
46 reinterpret_cast<const [call site] 04513
46 hash_range [function] [call site] 04514
44 RDKit::ResonanceUtils::updateV [function] [call site] 04515
44 RDKit::ConjElectrons::currElectrons [function] [call site] 04516
44 RDKit::ConjElectrons::ConjElectrons [function] [call site] 04517
44 RDKit::AtomElectrons::assignNonBonded [function] [call site] 04518
44 RDKit::ConjElectrons::assignFormalChargesAndStore [function] [call site] 04519
43 get [function] [call site] 04520
43 size [function] [call site] 04521
43 size [function] [call site] 04522
43 size [function] [call site] 04523
43 std::stack::empty [function] [call site] 04524
43 std::stack::top [function] [call site] 04525
43 std::stack::pop [function] [call site] 04526
42 RDKit::ResonanceMolSupplier::storeCEMap [function] [call site] 04527
43 RDKit::CEVect2::CEVect2 [function] [call site] 04528
44 reserve [function] [call site] 04529
44 size [function] [call site] 04530
44 DemoContainer::begin [function] [call site] 04531
44 boost::python::list_indexing_suite::append [function] [call site] 04532
44 push_back [function] [call site] 04533
44 std::sort [function] [call site] 04534
44 begin [function] [call site] 04535
44 end [function] [call site] 04536
44 begin [function] [call site] 04537
44 end [function] [call site] 04538
44 hash [function] [call site] 04539
44 hash [function] [call site] 04540
44 push_back [function] [call site] 04541
44 back [function] [call site] 04542
41 RDKit::ResonanceMolSupplier::mainLoop [function] [call site] 04543
41 emplace_back [function] [call site] 04544
41 std::async [function] [call site] 04545
41 get [function] [call site] 04546
41 RDKit::ResonanceMolSupplier::setResonanceMolSupplierLength [function] [call site] 04547
42 size [function] [call site] 04548
42 ceCount [function] [call site] 04549
42 static_cast<unsigned [call site] 04550
41 RDKit::ResonanceMolSupplier::trimCeVect2 [function] [call site] 04551
42 depth [function] [call site] 04552
42 ceCountAtDepth [function] [call site] 04553
42 depth [function] [call site] 04554
42 ceCountAtDepth [function] [call site] 04555
42 getCE [function] [call site] 04556
42 resize [function] [call site] 04557
41 RDKit::ResonanceMolSupplier::prepEnumIdxVect [function] [call site] 04558
42 resize [function] [call site] 04559
42 RDKit::ResonanceMolSupplier::idxToCEPerm [function] [call site] 04560
43 resize [function] [call site] 04561
43 ceCount [function] [call site] 04562
43 ceCount [function] [call site] 04563
43 idxToDepthWidth [function] [call site] 04564
42 RDKit::ResonanceMolSupplier::idxToCEPerm [function] [call site] 04565
43 resize [function] [call site] 04566
43 ceCount [function] [call site] 04567
43 ceCount [function] [call site] 04568
43 idxToDepthWidth [function] [call site] 04569
42 std::sort [function] [call site] 04570
42 std::vector::begin [function] [call site] 04571
42 std::vector::end [function] [call site] 04572
38 getIdx [function] [call site] 04573
38 RDKit::ResonanceMolSupplier::setProgressCallback [function] [call site] 04574
38 getIdx [function] [call site] 04575
38 RDKit::ROMol::getNumAtoms [function] [call site] 04576
38 RDKit::ROMol::getAtomWithIdx [function] [call site] 04577
38 std::sort [function] [call site] 04578
38 DemoContainer::begin [function] [call site] 04579
39 DemoContainer::begin [function] [call site] 04580
38 boost::python::list_indexing_suite::append [function] [call site] 04581
39 push_back [function] [call site] 04582
37 memset [function] [call site] 04583
37 RDKit::ROMol::getNumAtoms [function] [call site] 04584
37 RDKit::Canon::detail::rankWithFunctor [function] [call site] 04585
37 RDKit::ROMol::getNumAtoms [function] [call site] 04586
37 RDKit::Canon::rankFragmentAtoms [function] [call site] 04587
38 RDKit::Canon::rankFragmentAtoms [function] [call site] 04588
37 RDKit::Chirality::updateAtoms [function] [call site] 04589
38 RDKit::make_query_atoms [function] [call site] 04590
38 getIdx [function] [call site] 04591
38 RDKit::Chirality::detail::getStereoInfo [function] [call site] 04592
38 std::vector<StereoInfo>::push_back [function] [call site] 04593
38 std::move [function] [call site] 04594
38 std::vector::reserve [function] [call site] 04595
38 size [function] [call site] 04596
38 std::find [function] [call site] 04597
38 std::vector::begin [function] [call site] 04598
38 std::vector::end [function] [call site] 04599
38 std::vector::end [function] [call site] 04600
38 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04601
38 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04602
38 std::vector::push_back [function] [call site] 04603
38 std::sort [function] [call site] 04604
38 DemoContainer::begin [function] [call site] 04605
38 boost::python::list_indexing_suite::append [function] [call site] 04606
38 countSwapsToInterconvert [function] [call site] 04607
38 RDKit::Chirality::getAtomCompareSymbol [function] [call site] 04608
38 RDKit::Chirality::getAtomCompareSymbol [function] [call site] 04609
38 set [function] [call site] 04610
38 std::vector<StereoInfo>::push_back [function] [call site] 04611
38 std::move [function] [call site] 04612
38 RDKit::Chirality::getAtomCompareSymbol [function] [call site] 04613
38 ROMol::getRingInfo [function] [call site] 04614
38 ROMol::getRingInfo [function] [call site] 04615
38 ROMol::getRingInfo [function] [call site] 04616
37 RDKit::Chirality::updateBonds [function] [call site] 04617
38 count_wedged_bonds [function] [call site] 04618
38 getIdx [function] [call site] 04619
38 RDKit::Chirality::detail::getStereoInfo [function] [call site] 04620
38 ASSERT_INVARIANT [function] [call site] 04621
38 size [function] [call site] 04622
38 ASSERT_INVARIANT [function] [call site] 04623
38 set [function] [call site] 04624
38 std::vector<StereoInfo>::push_back [function] [call site] 04625
38 std::move [function] [call site] 04626
38 RDKit::Chirality::areStereobondControllingAtomsDupes [function] [call site] 04627
39 PRECONDITION [function] [call site] 04628
39 ROMol::getRingInfo [function] [call site] 04629
39 atomMembers [function] [call site] 04630
39 atomMembers [function] [call site] 04631
39 DemoContainer::begin [function] [call site] 04632
39 DemoContainer::begin [function] [call site] 04633
39 boost::python::list_indexing_suite::append [function] [call site] 04634
39 boost::python::list_indexing_suite::append [function] [call site] 04635
39 atomRings [function] [call site] 04636
39 size [function] [call site] 04637
39 Bond::getBeginAtomIdx [function] [call site] 04638
39 Bond::getEndAtomIdx [function] [call site] 04639
39 std::find [function] [call site] 04640
39 DemoContainer::begin [function] [call site] 04641
39 boost::python::list_indexing_suite::append [function] [call site] 04642
39 boost::python::list_indexing_suite::append [function] [call site] 04643
39 DemoContainer::begin [function] [call site] 04644
39 size [function] [call site] 04645
39 size [function] [call site] 04646
39 RDKit::ROMol::getAtomWithIdx [function] [call site] 04647
39 ROMol::atomBonds [function] [call site] 04648
39 RDKit::ROMol::getAtomWithIdx [function] [call site] 04649
39 getOtherAtomIdx [function] [call site] 04650
39 std::find [function] [call site] 04651
39 DemoContainer::begin [function] [call site] 04652
39 boost::python::list_indexing_suite::append [function] [call site] 04653
39 boost::python::list_indexing_suite::append [function] [call site] 04654
39 getIdx [function] [call site] 04655
39 getIdx [function] [call site] 04656
38 swap [function] [call site] 04657
38 RDKit::Chirality::areStereobondControllingAtomsDupes [function] [call site] 04658
38 swap [function] [call site] 04659
38 set [function] [call site] 04660
38 std::vector<StereoInfo>::push_back [function] [call site] 04661
38 std::move [function] [call site] 04662
38 RDKit::Chirality::getBondSymbol [function] [call site] 04663
37 RDKit::Chirality::cleanMolStereo [function] [call site] 04664
38 RDKit::make_query_atoms [function] [call site] 04665
38 getIdx [function] [call site] 04666
38 getChiralTag [function] [call site] 04667
38 setChiralTag [function] [call site] 04668
38 ROMol::atomBonds [function] [call site] 04669
38 getBondDir [function] [call site] 04670
38 setBondDir [function] [call site] 04671
38 setProp [function] [call site] 04672
38 count_wedged_bonds [function] [call site] 04673
38 getIdx [function] [call site] 04674
38 setStereo [function] [call site] 04675
38 setBondDir [function] [call site] 04676
38 getStereoAtoms [function] [call site] 04677
38 count_wedged_bonds [function] [call site] 04678
38 getBondDir [function] [call site] 04679
38 getBeginAtom [function] [call site] 04680
38 getEndAtom [function] [call site] 04681
38 ROMol::atomBonds [function] [call site] 04682
38 getStereo [function] [call site] 04683
38 setBondDir [function] [call site] 04684
37 RDKit::ROMol::getNumAtoms [function] [call site] 04685
37 std::to_string [function] [call site] 04686
37 RDKit::ROMol::getNumBonds [function] [call site] 04687
37 std::to_string [function] [call site] 04688
37 RDKit::Chirality::flagRingStereo [function] [call site] 04689
37 std::vector::clear [function] [call site] 04690
37 RDKit::Canon::detail::initFragmentCanonAtoms [function] [call site] 04691
37 memset [function] [call site] 04692
37 RDKit::ROMol::getNumAtoms [function] [call site] 04693
37 RDKit::Canon::detail::rankWithFunctor [function] [call site] 04694
37 RDKit::ROMol::getNumAtoms [function] [call site] 04695
37 RDKit::Canon::rankFragmentAtoms [function] [call site] 04696
37 RDKit::Chirality::updateAtoms [function] [call site] 04697
37 RDKit::Chirality::updateBonds [function] [call site] 04698
37 RDKit::make_query_atoms [function] [call site] 04699
37 setProp [function] [call site] 04700
37 getIdx [function] [call site] 04701
37 Canon::detail::freeCanonAtoms [function] [call site] 04702
36 RDKit::RDProps::setProp [function] [call site] 04703
37 RDKit::RDProps::getPropIfPresent [function] [call site] 04704
37 std::find [function] [call site] 04705
37 DemoContainer::begin [function] [call site] 04706
37 boost::python::list_indexing_suite::append [function] [call site] 04707
37 boost::python::list_indexing_suite::append [function] [call site] 04708
37 RDKit::FMCS::push_back [function] [call site] 04709
37 setVal [function] [call site] 04710
37 setVal [function] [call site] 04711
35 RDKit::ROMol::getAtomWithIdx [function] [call site] 04712
35 RDKit::Chirality::updateDoubleBondStereo [function] [call site] 04713
36 RDKit::ROMol::getNumBonds [function] [call site] 04714
36 RDKit::ROMol::getBondWithIdx [function] [call site] 04715
36 set [function] [call site] 04716
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04717
36 auto::setStereo [function] [call site] 04718
36 TEST_ASSERT [function] [call site] 04719
36 size [function] [call site] 04720
36 RDKit::Bond::setStereoAtoms [function] [call site] 04721
37 PRECONDITION [function] [call site] 04722
37 getOwningMol [function] [call site] 04723
37 getBeginAtomIdx [function] [call site] 04724
37 PRECONDITION [function] [call site] 04725
37 getOwningMol [function] [call site] 04726
37 getEndAtomIdx [function] [call site] 04727
37 getStereoAtoms [function] [call site] 04728
37 RDKit::RDProps::clear [function] [call site] 04729
37 RDKit::FMCS::push_back [function] [call site] 04730
38 RDKit::FMCS::push_back [function] [call site] 04731
38 back [function] [call site] 04732
37 RDKit::FMCS::push_back [function] [call site] 04733
36 auto::setStereo [function] [call site] 04734
36 auto::setStereo [function] [call site] 04735
36 BOOST_LOG [function] [call site] 04736
36 size [function] [call site] 04737
36 RDKit::Bond::setStereoAtoms [function] [call site] 04738
36 auto::setStereo [function] [call site] 04739
36 auto::setStereo [function] [call site] 04740
36 RDKit::QueryBond::setBondDir [function] [call site] 04741
37 makeBondDirEqualsQuery [function] [call site] 04742
36 RDKit::Chirality::assignBondCisTrans [function] [call site] 04743
37 size [function] [call site] 04744
37 RDKit::ROMol::getBondWithIdx [function] [call site] 04745
37 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04746
37 auto::getBeginAtomIdx [function] [call site] 04747
37 CHECK_INVARIANT [function] [call site] 04748
37 RDKit::Atropisomers::getBondDir [function] [call site] 04749
37 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04750
37 auto::getBeginAtomIdx [function] [call site] 04751
37 CHECK_INVARIANT [function] [call site] 04752
37 RDKit::Atropisomers::getBondDir [function] [call site] 04753
37 auto::getBeginAtomIdx [function] [call site] 04754
37 auto::getBeginAtomIdx [function] [call site] 04755
37 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04756
37 auto::getEndAtomIdx [function] [call site] 04757
37 CHECK_INVARIANT [function] [call site] 04758
37 RDKit::Atropisomers::getBondDir [function] [call site] 04759
37 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04760
37 auto::getEndAtomIdx [function] [call site] 04761
37 CHECK_INVARIANT [function] [call site] 04762
37 RDKit::Atropisomers::getBondDir [function] [call site] 04763
37 auto::getBeginAtomIdx [function] [call site] 04764
37 auto::getEndAtomIdx [function] [call site] 04765
37 RDKit::Bond::setStereoAtoms [function] [call site] 04766
37 auto::setStereo [function] [call site] 04767
37 auto::setStereo [function] [call site] 04768
36 count_wedged_bonds [function] [call site] 04769
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04770
36 RDKit::SubstanceGroup::getBondType [function] [call site] 04771
36 auto::setStereo [function] [call site] 04772
36 RDKit::QueryBond::setBondDir [function] [call site] 04773
36 auto::getStereoAtoms [function] [call site] 04774
35 RDKit::Atropisomers::cleanupAtropisomerStereoGroups [function] [call site] 04775
36 ROMol::getStereoGroups [function] [call site] 04776
36 getAtoms [function] [call site] 04777
36 boost::make_iterator_range [function] [call site] 04778
36 RDKit::ROMol::getAtomBonds [function] [call site] 04779
36 auto::getStereo [function] [call site] 04780
36 auto::getStereo [function] [call site] 04781
36 std::find [function] [call site] 04782
36 std::vector::begin [function] [call site] 04783
36 std::vector::end [function] [call site] 04784
36 std::vector::end [function] [call site] 04785
36 std::vector::push_back [function] [call site] 04786
36 std::vector::push_back [function] [call site] 04787
36 std::vector::empty [function] [call site] 04788
36 std::vector::push_back [function] [call site] 04789
36 std::vector::emplace_back [function] [call site] 04790
36 getGroupType [function] [call site] 04791
36 std::move [function] [call site] 04792
36 std::move [function] [call site] 04793
36 RDKit::ROMol::setStereoGroups [function] [call site] 04794
37 std::move [function] [call site] 04795
36 std::move [function] [call site] 04796
35 RDKit::Chirality::cleanupStereoGroups [function] [call site] 04797
36 ROMol::getStereoGroups [function] [call site] 04798
36 getAtoms [function] [call site] 04799
36 getChiralTag [function] [call site] 04800
36 std::vector::push_back [function] [call site] 04801
36 getBonds [function] [call site] 04802
36 getStereo [function] [call site] 04803
36 getStereo [function] [call site] 04804
36 std::vector::push_back [function] [call site] 04805
36 std::vector::push_back [function] [call site] 04806
36 std::vector::empty [function] [call site] 04807
36 std::vector::emplace_back [function] [call site] 04808
36 getGroupType [function] [call site] 04809
36 std::move [function] [call site] 04810
36 std::move [function] [call site] 04811
36 getReadId [function] [call site] 04812
36 RDKit::ROMol::setStereoGroups [function] [call site] 04813
36 std::move [function] [call site] 04814
34 RDKit::Chirality::legacyStereoPerception [function] [call site] 04815
35 RDKit::RDProps::clearProp [function] [call site] 04816
35 ROMol::getRingInfo [function] [call site] 04817
35 RDKit::MolOps::fastFindRings [function] [call site] 04818
35 RDKit::make_query_atoms [function] [call site] 04819
35 hasProp [function] [call site] 04820
35 clearProp [function] [call site] 04821
35 hasProp [function] [call site] 04822
35 clearProp [function] [call site] 04823
35 getChiralTag [function] [call site] 04824
35 getChiralTag [function] [call site] 04825
35 count_wedged_bonds [function] [call site] 04826
35 clearProp [function] [call site] 04827
35 getBondType [function] [call site] 04828
35 getBondType [function] [call site] 04829
35 shouldDetectDoubleBondStereo [function] [call site] 04830
35 getBondDir [function] [call site] 04831
35 setBondDir [function] [call site] 04832
35 getStereo [function] [call site] 04833
35 setStereo [function] [call site] 04834
35 getStereoAtoms [function] [call site] 04835
35 getBondType [function] [call site] 04836
35 getBondDir [function] [call site] 04837
35 setStereo [function] [call site] 04838
35 getStereoAtoms [function] [call site] 04839
35 setBondDir [function] [call site] 04840
35 getStereo [function] [call site] 04841
35 setStereo [function] [call site] 04842
35 getStereoAtoms [function] [call site] 04843
35 getBondType [function] [call site] 04844
35 ROMol::atomBonds [function] [call site] 04845
35 getBeginAtom [function] [call site] 04846
35 getBondDir [function] [call site] 04847
35 getBondDir [function] [call site] 04848
35 ROMol::atomBonds [function] [call site] 04849
35 getEndAtom [function] [call site] 04850
35 getBondDir [function] [call site] 04851
35 getBondDir [function] [call site] 04852
35 std::tie [function] [call site] 04853
35 RDKit::Chirality::assignAtomChiralCodes [function] [call site] 04854
36 PRECONDITION [function] [call site] 04855
36 size [function] [call site] 04856
36 size [function] [call site] 04857
36 RDKit::ROMol::getNumAtoms [function] [call site] 04858
36 RDKit::make_query_atoms [function] [call site] 04859
36 getChiralTag [function] [call site] 04860
36 hasProp [function] [call site] 04861
36 size [function] [call site] 04862
36 RDKit::Chirality::assignAtomCIPRanks [function] [call site] 04863
36 setProp [function] [call site] 04864
36 std::sort [function] [call site] 04865
36 DemoContainer::begin [function] [call site] 04866
37 DemoContainer::begin [function] [call site] 04867
36 boost::python::list_indexing_suite::append [function] [call site] 04868
37 push_back [function] [call site] 04869
36 DemoContainer::begin [function] [call site] 04870
36 boost::python::list_indexing_suite::append [function] [call site] 04871
36 std::list::push_back [function] [call site] 04872
36 size [function] [call site] 04873
36 getTotalNumHs [function] [call site] 04874
36 setProp [function] [call site] 04875
36 std::make_pair [function] [call site] 04876
35 std::tie [function] [call site] 04877
35 RDKit::Chirality::assignBondStereoCodes [function] [call site] 04878
36 PRECONDITION [function] [call site] 04879
36 size [function] [call site] 04880
36 size [function] [call site] 04881
36 RDKit::ROMol::getNumAtoms [function] [call site] 04882
36 RDKit::ROMol::getNumBonds [function] [call site] 04883
36 count_wedged_bonds [function] [call site] 04884
36 getBondType [function] [call site] 04885
36 getStereo [function] [call site] 04886
36 size [function] [call site] 04887
36 RDKit::Chirality::assignAtomCIPRanks [function] [call site] 04888
36 getStereoAtoms [function] [call site] 04889
36 shouldDetectDoubleBondStereo [function] [call site] 04890
36 getBeginAtom [function] [call site] 04891
36 getEndAtom [function] [call site] 04892
36 RDKit::Atom::getDegree [function] [call site] 04893
36 RDKit::Atom::getDegree [function] [call site] 04894
36 RDKit::Atom::getDegree [function] [call site] 04895
36 RDKit::Atom::getDegree [function] [call site] 04896
36 getBeginAtom [function] [call site] 04897
36 getEndAtom [function] [call site] 04898
36 RDKit::Chirality::findAtomNeighborDirHelper [function] [call site] 04899
37 PRECONDITION [function] [call site] 04900
37 PRECONDITION [function] [call site] 04901
37 ROMol::atomBonds [function] [call site] 04902
37 getBondDir [function] [call site] 04903
37 getPropIfPresent [function] [call site] 04904
37 getBondDir [function] [call site] 04905
37 getIdx [function] [call site] 04906
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04907
37 getBeginAtom [function] [call site] 04908
37 getOtherAtom [function] [call site] 04909
37 RDKit::FMCS::push_back [function] [call site] 04910
37 std::make_pair [function] [call site] 04911
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04912
37 RDKit::RDProps::clear [function] [call site] 04913
38 reset [function] [call site] 04914
37 size [function] [call site] 04915
37 RDKit::RDProps::clear [function] [call site] 04916
37 CHECK_INVARIANT [function] [call site] 04917
37 size [function] [call site] 04918
37 size [function] [call site] 04919
36 RDKit::Chirality::findAtomNeighborDirHelper [function] [call site] 04920
36 size [function] [call site] 04921
36 size [function] [call site] 04922
36 size [function] [call site] 04923
36 size [function] [call site] 04924
36 setStereo [function] [call site] 04925
36 BOOST_LOG [function] [call site] 04926
36 getIdx [function] [call site] 04927
36 BOOST_LOG [function] [call site] 04928
36 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04929
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04930
36 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04931
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04932
36 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04933
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04934
36 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 04935
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04936
36 getStereoAtoms [function] [call site] 04937
36 getStereoAtoms [function] [call site] 04938
36 setStereo [function] [call site] 04939
36 setStereo [function] [call site] 04940
36 setStereo [function] [call site] 04941
36 RDKit::ROMol::getNumBonds [function] [call site] 04942
36 RDKit::ROMol::getBondWithIdx [function] [call site] 04943
36 std::make_pair [function] [call site] 04944
35 RDKit::Chirality::rerankAtoms [function] [call site] 04945
36 PRECONDITION [function] [call site] 04946
36 size [function] [call site] 04947
36 RDKit::ROMol::getNumAtoms [function] [call site] 04948
36 RDKit::ROMol::getNumAtoms [function] [call site] 04949
36 BOOST_LOG [function] [call site] 04950
36 RDKit::ROMol::getNumAtoms [function] [call site] 04951
36 BOOST_LOG [function] [call site] 04952
36 RDKit::ROMol::getNumAtoms [function] [call site] 04953
36 RDKit::ROMol::getNumAtoms [function] [call site] 04954
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 04955
36 RDKit::RDProps::getPropIfPresent [function] [call site] 04956
37 getValIfPresent [function] [call site] 04957
36 ROMol::atomBonds [function] [call site] 04958
36 getBondType [function] [call site] 04959
36 getStereo [function] [call site] 04960
36 getStereo [function] [call site] 04961
36 RDKit::Chirality::iterateCIPRanks [function] [call site] 04962
36 RDKit::ROMol::getNumAtoms [function] [call site] 04963
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 04964
36 BOOST_LOG [function] [call site] 04965
36 RDKit::ROMol::getNumAtoms [function] [call site] 04966
36 BOOST_LOG [function] [call site] 04967
35 RDKit::make_query_atoms [function] [call site] 04968
35 hasProp [function] [call site] 04969
35 clearProp [function] [call site] 04970
35 hasProp [function] [call site] 04971
35 clearProp [function] [call site] 04972
35 RDKit::ROMol::getNumAtoms [function] [call site] 04973
35 RDKit::Chirality::findChiralAtomSpecialCases [function] [call site] 04974
36 PRECONDITION [function] [call site] 04975
36 size [function] [call site] 04976
36 RDKit::ROMol::getNumAtoms [function] [call site] 04977
36 RDKit::ControlCHandler::reset [function] [call site] 04978
37 std::signal [function] [call site] 04979
36 ROMol::getRingInfo [function] [call site] 04980
36 RDKit::MolOps::symmetrizeSSSR [function] [call site] 04981
36 RDKit::ROMol::getNumAtoms [function] [call site] 04982
36 RDKit::ROMol::getNumAtoms [function] [call site] 04983
36 RDKit::ROMol::getNumBonds [function] [call site] 04984
36 RDKit::make_query_atoms [function] [call site] 04985
36 getIdx [function] [call site] 04986
36 getChiralTag [function] [call site] 04987
36 hasProp [function] [call site] 04988
36 ROMol::getRingInfo [function] [call site] 04989
36 getIdx [function] [call site] 04990
36 RDKit::Chirality::atomIsCandidateForRingStereochem [function] [call site] 04991
37 PRECONDITION [function] [call site] 04992
37 RDKit::RDProps::getPropIfPresent [function] [call site] 04993
37 ROMol::getRingInfo [function] [call site] 04994
37 RDKit::isInitialized [function] [call site] 04995
37 RDKit::RingInfo::numAtomRings [function] [call site] 04996
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 04997
37 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 04998
37 RDKit::Atom::getTotalDegree [function] [call site] 04999
37 RDKit::RingInfo::isAtomInRingOfSize [function] [call site] 05000
37 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05001
37 queryIsAtomBridgehead [function] [call site] 05002
37 ROMol::atomBonds [function] [call site] 05003
37 RDKit::RingInfo::numBondRings [function] [call site] 05004
37 getIdx [function] [call site] 05005
37 std::vector::push_back [function] [call site] 05006
37 getOtherAtom [function] [call site] 05007
37 getOtherAtom [function] [call site] 05008
37 std::vector::push_back [function] [call site] 05009
37 RDKit::RDProps::getPropIfPresent [function] [call site] 05010
37 std::set::insert [function] [call site] 05011
37 size [function] [call site] 05012
37 getPropIfPresent [function] [call site] 05013
37 getPropIfPresent [function] [call site] 05014
37 size [function] [call site] 05015
37 size [function] [call site] 05016
37 size [function] [call site] 05017
37 size [function] [call site] 05018
37 size [function] [call site] 05019
37 RDKit::RDProps::setProp [function] [call site] 05020
36 ROMol::atomBonds [function] [call site] 05021
36 set [function] [call site] 05022
36 ROMol::getRingInfo [function] [call site] 05023
36 getOtherAtom [function] [call site] 05024
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05025
36 std::list::push_back [function] [call site] 05026
36 set [function] [call site] 05027
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05028
36 std::list::empty [function] [call site] 05029
36 getPropIfPresent [function] [call site] 05030
36 std::list::empty [function] [call site] 05031
36 std::list::front [function] [call site] 05032
36 std::list::pop_front [function] [call site] 05033
36 set [function] [call site] 05034
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05035
36 Atom*::getChiralTag [function] [call site] 05036
36 RDKit::RDProps::hasProp [function] [call site] 05037
36 RDKit::Chirality::atomIsCandidateForRingStereochem [function] [call site] 05038
36 RDKit::FMCS::push_back [function] [call site] 05039
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05040
36 RDKit::RDProps::getPropIfPresent [function] [call site] 05041
36 RDKit::FMCS::push_back [function] [call site] 05042
36 getIdx [function] [call site] 05043
36 RDKit::RDProps::setProp [function] [call site] 05044
36 set [function] [call site] 05045
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05046
36 set [function] [call site] 05047
36 getIdx [function] [call site] 05048
36 ROMol::atomBonds [function] [call site] 05049
36 set [function] [call site] 05050
36 ROMol::getRingInfo [function] [call site] 05051
36 getOtherAtom [function] [call site] 05052
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05053
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05054
36 std::list::push_back [function] [call site] 05055
36 set [function] [call site] 05056
36 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05057
36 size [function] [call site] 05058
36 setProp [function] [call site] 05059
36 RDKit::ROMol::getNumAtoms [function] [call site] 05060
36 DemoContainer::begin [function] [call site] 05061
36 boost::python::list_indexing_suite::append [function] [call site] 05062
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 05063
36 CHECK_INVARIANT [function] [call site] 05064
36 size [function] [call site] 05065
36 boost::python::list_indexing_suite::append [function] [call site] 05066
36 RDKit::FMCS::push_back [function] [call site] 05067
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 05068
36 CHECK_INVARIANT [function] [call site] 05069
36 size [function] [call site] 05070
36 RDKit::FMCS::push_back [function] [call site] 05071
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 05072
36 RDKit::ROMol::getAtomWithIdx [function] [call site] 05073
36 RDKit::ControlCHandler::reset [function] [call site] 05074
36 getIdx [function] [call site] 05075
36 set [function] [call site] 05076
36 getIdx [function] [call site] 05077
35 RDKit::make_query_atoms [function] [call site] 05078
35 getChiralTag [function] [call site] 05079
35 RDKit::Chirality::hasNonTetrahedralStereo [function] [call site] 05080
35 hasProp [function] [call site] 05081
35 getIdx [function] [call site] 05082
35 hasProp [function] [call site] 05083
35 setChiralTag [function] [call site] 05084
35 getNumExplicitHs [function] [call site] 05085
35 getFormalCharge [function] [call site] 05086
35 getIsAromatic [function] [call site] 05087
35 setNumExplicitHs [function] [call site] 05088
35 setNoImplicit [function] [call site] 05089
35 calcExplicitValence [function] [call site] 05090
35 calcImplicitValence [function] [call site] 05091
35 count_wedged_bonds [function] [call site] 05092
35 getBondDir [function] [call site] 05093
35 getBondDir [function] [call site] 05094
35 getBeginAtom [function] [call site] 05095
35 getEndAtom [function] [call site] 05096
35 ROMol::atomBonds [function] [call site] 05097
35 getBeginAtom [function] [call site] 05098
35 getStereo [function] [call site] 05099
35 getStereo [function] [call site] 05100
35 setBondDir [function] [call site] 05101
35 getBondType [function] [call site] 05102
35 getBondDir [function] [call site] 05103
35 getStereo [function] [call site] 05104
35 getBeginAtom [function] [call site] 05105
35 getEndAtom [function] [call site] 05106
35 getBondDir [function] [call site] 05107
35 setBondDir [function] [call site] 05108
35 setStereo [function] [call site] 05109
35 getBondType [function] [call site] 05110
35 getStereo [function] [call site] 05111
35 getStereo [function] [call site] 05112
35 getBeginAtom [function] [call site] 05113
35 getEndAtom [function] [call site] 05114
35 ROMol::atomBonds [function] [call site] 05115
35 getBondDir [function] [call site] 05116
35 getBondDir [function] [call site] 05117
35 getBondType [function] [call site] 05118
35 getBondType [function] [call site] 05119
35 ROMol::atomBonds [function] [call site] 05120
35 getOtherAtom [function] [call site] 05121
35 getBondType [function] [call site] 05122
35 getStereo [function] [call site] 05123
35 getStereo [function] [call site] 05124
35 setBondDir [function] [call site] 05125
35 RDKit::Atropisomers::doesMolHaveAtropisomers [function] [call site] 05126
36 count_wedged_bonds [function] [call site] 05127
36 getStereo [function] [call site] 05128
35 RDKit::Atropisomers::cleanupAtropisomerStereoGroups [function] [call site] 05129
35 RDKit::Chirality::cleanupStereoGroups [function] [call site] 05130
34 RDKit::RDProps::setProp [function] [call site] 05131
32 Eigen::internal::tuple_impl::make_tuple [function] [call site] 05132
32 boost::python::object [function] [call site] 05133
32 Eigen::internal::tuple_impl::make_tuple [function] [call site] 05134
32 RDKit::ROMOL_SPTR [function] [call site] 05135
31 TEST_ASSERT [function] [call site] 05136
31 MolToInchi [function] [call site] 05137
31 TEST_ASSERT [function] [call site] 05138
31 MolToMolBlock [function] [call site] 05139
31 MolBlockToInchi [function] [call site] 05140
32 size [function] [call site] 05141
32 std::string::c_str [function] [call site] 05142
32 testMolBlockToInchi [function] [call site] 05143
33 BOOST_LOG [function] [call site] 05144
33 BOOST_LOG [function] [call site] 05145
33 MolBlockToInchi [function] [call site] 05146
33 TEST_ASSERT [function] [call site] 05147
33 MolBlockToInchi [function] [call site] 05148
33 TEST_ASSERT [function] [call site] 05149
33 TEST_ASSERT [function] [call site] 05150
33 MolBlockToInchi [function] [call site] 05151
33 TEST_ASSERT [function] [call site] 05152
33 MolBlockToInchi [function] [call site] 05153
33 TEST_ASSERT [function] [call site] 05154
33 BOOST_LOG [function] [call site] 05155
32 Eigen::internal::tuple_impl::make_tuple [function] [call site] 05156
31 TEST_ASSERT [function] [call site] 05157
30 VERIFY_IS_APPROX [function] [call site] 05158
30 VERIFY_IS_APPROX [function] [call site] 05159
30 swap [function] [call site] 05160
30 runblock [function] [call site] 05161
30 VERIFY_IS_APPROX [function] [call site] 05162
30 VERIFY_IS_APPROX [function] [call site] 05163
30 transpose [function] [call site] 05164
31 RDNumeric::Vector::setToRandom [function] [call site] 05165
31 VERIFY_IS_APPROX [function] [call site] 05166
31 Vector::asSkewSymmetric [function] [call site] 05167
31 Vector::asSkewSymmetric [function] [call site] 05168
31 VERIFY_IS_APPROX [function] [call site] 05169
31 Vector::asSkewSymmetric [function] [call site] 05170
31 asSkewSymmetric [function] [call site] 05171
30 transpose [function] [call site] 05172
31 RDNumeric::Vector::setToRandom [function] [call site] 05173
31 VERIFY_IS_APPROX [function] [call site] 05174
31 Vector::asSkewSymmetric [function] [call site] 05175
31 Vector::asSkewSymmetric [function] [call site] 05176
31 VERIFY_IS_APPROX [function] [call site] 05177
31 Vector::asSkewSymmetric [function] [call site] 05178
31 asSkewSymmetric [function] [call site] 05179
30 VERIFY_IS_APPROX [function] [call site] 05180
30 VERIFY_IS_APPROX [function] [call site] 05181
30 swap [function] [call site] 05182
30 transpose [function] [call site] 05183
30 transpose [function] [call site] 05184
30 VERIFY_IS_APPROX [function] [call site] 05185
30 VERIFY_IS_APPROX [function] [call site] 05186
30 check_row_swap [function] [call site] 05187
31 rows [function] [call site] 05188
31 VERIFY_RAISES_ASSERT [function] [call site] 05189
31 swap [function] [call site] 05190
31 row [function] [call site] 05191
31 VERIFY_RAISES_ASSERT [function] [call site] 05192
31 row [function] [call site] 05193
29 at [function] [call site] 05194
29 at [function] [call site] 05195
29 getMaxNumberAtoms [function] [call site] 05196
29 getMaxNumberBonds [function] [call site] 05197
29 RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol [function] [call site] 05198
29 std::move [function] [call site] 05199
29 std::move [function] [call site] 05200
29 transform [function] [call site] 05201
29 begin [function] [call site] 05202
29 end [function] [call site] 05203
29 std::inserter [function] [call site] 05204
29 boost::python::list_indexing_suite::append [function] [call site] 05205
29 RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol [function] [call site] 05206
29 MolToSmiles [function] [call site] 05207
29 printf [function] [call site] 05208
29 keyssize [function] [call site] 05209
29 fullsize [function] [call site] 05210
29 boost::dynamic_bitset::find_first [function] [call site] 05211
29 getRingInfo [function] [call site] 05212
29 boost::dynamic_bitset::find_next [function] [call site] 05213
29 clear [function] [call site] 05214
28 boost::python::list_indexing_suite::append [function] [call site] 05215
29 push_back [function] [call site] 05216
27 Conformer::getAtomPos [function] [call site] 05217
27 Conformer::getAtomPos [function] [call site] 05218
27 find [function] [call site] 05219
27 end [function] [call site] 05220
27 ValueErrorException [function] [call site] 05221
27 std::to_string [function] [call site] 05222
27 Conformer::getAtomPos [function] [call site] 05223
26 DEBUG_MSG [function] [call site] 05224
26 resize [function] [call site] 05225
27 rows [function] [call site] 05226
27 cols [function] [call site] 05227
27 RDKit::MinimalLib::parse_int_array [function] [call site] 05228
27 VERIFY [function] [call site] 05229
27 rows [function] [call site] 05230
27 MatrixReplacement::cols [function] [call site] 05231
27 matrix [function] [call site] 05232
27 VERIFY [function] [call site] 05233
27 rows [function] [call site] 05234
27 MatrixReplacement::cols [function] [call site] 05235
27 RDKit::MinimalLib::parse_int_array [function] [call site] 05236
27 VERIFY [function] [call site] 05237
27 size [function] [call site] 05238
27 matrix [function] [call site] 05239
27 VERIFY [function] [call site] 05240
27 size [function] [call site] 05241
26 extractAtomCoords [function] [call site] 05242
27 atomInSubset [function] [call site] 05243
27 Conformer::getAtomPos [function] [call site] 05244
26 extractFeatureCoords [function] [call site] 05245
27 size [function] [call site] 05246
27 size [function] [call site] 05247
27 atomInSubset [function] [call site] 05248
27 atomAllowedInColor [function] [call site] 05249
28 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 05250
28 boost::python::list_indexing_suite::append [function] [call site] 05251
29 push_back [function] [call site] 05252
27 Conformer::getOwningMol [function] [call site] 05253
27 ValueErrorException [function] [call site] 05254
27 Conformer::getAtomPos [function] [call site] 05255
27 size [function] [call site] 05256
27 DEBUG_MSG [function] [call site] 05257
26 resize [function] [call site] 05258
26 resize [function] [call site] 05259
26 resize [function] [call site] 05260
26 Align3D::setAlpha [function] [call site] 05261
26 std::vector::data [function] [call site] 05262
26 size [function] [call site] 05263
26 Align3D::getVolumeAtomIndexVector [function] [call site] 05264
26 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 05265
27 PRECONDITION [function] [call site] 05266
27 RDKit::make_query_atoms [function] [call site] 05267
27 getIdx [function] [call site] 05268
27 RDKit::SmilesWrite::GetAtomSmiles [function] [call site] 05269
27 RDKit::grab_str [function] [call site] 05270
27 format [function] [call site] 05271
27 ROMol::getConformer [function] [call site] 05272
27 Conformer::getAtomPos [function] [call site] 05273
27 getIdx [function] [call site] 05274
27 hasProp [function] [call site] 05275
27 getProp [function] [call site] 05276
27 getDrawCoords [function] [call site] 05277
27 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 05278
27 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 05279
27 outputMetaData [function] [call site] 05280
27 count_wedged_bonds [function] [call site] 05281
27 getIdx [function] [call site] 05282
27 getBeginAtomIdx [function] [call site] 05283
27 getEndAtomIdx [function] [call site] 05284
27 RDKit::SmilesWrite::GetBondSmiles [function] [call site] 05285
27 outputMetaData [function] [call site] 05286
26 size [function] [call site] 05287
26 Align3D::ComputeShapeOverlap [function] [call site] 05288
26 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 05289
27 PRECONDITION [function] [call site] 05290
27 RDKit::make_query_atoms [function] [call site] 05291
27 getIdx [function] [call site] 05292
27 RDKit::SmilesWrite::GetAtomSmiles [function] [call site] 05293
27 RDKit::grab_str [function] [call site] 05294
27 format [function] [call site] 05295
27 ROMol::getConformer [function] [call site] 05296
27 Conformer::getAtomPos [function] [call site] 05297
27 getIdx [function] [call site] 05298
27 hasProp [function] [call site] 05299
27 getProp [function] [call site] 05300
27 getDrawCoords [function] [call site] 05301
27 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 05302
27 RDKit::MolDraw2D_detail::formatDouble [function] [call site] 05303
27 outputMetaData [function] [call site] 05304
27 count_wedged_bonds [function] [call site] 05305
27 getIdx [function] [call site] 05306
27 getBeginAtomIdx [function] [call site] 05307
27 getEndAtomIdx [function] [call site] 05308
27 RDKit::SmilesWrite::GetBondSmiles [function] [call site] 05309
27 outputMetaData [function] [call site] 05310
26 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 05311
26 DEBUG_MSG [function] [call site] 05312
26 size [function] [call site] 05313
26 Align3D::getColorAtomType2IndexVectorMap [function] [call site] 05314
26 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 05315
26 size [function] [call site] 05316
26 Align3D::ComputeFeatureOverlap [function] [call site] 05317
26 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 05318
26 RDKit::MolDraw2DSVG::addMoleculeMetadata [function] [call site] 05319
26 DEBUG_MSG [function] [call site] 05320
25 RDKit::ROMol::addConformer [function] [call site] 05321
26 PRECONDITION [function] [call site] 05322
26 PRECONDITION [function] [call site] 05323
26 RDKit::ROMol::getNumAtoms [function] [call site] 05324
27 atoms [function] [call site] 05325
27 getTotalNumHs [function] [call site] 05326
26 RDKit::ROMol::getNumAtoms [function] [call site] 05327
26 std::max [function] [call site] 05328
26 getId [function] [call site] 05329
26 Conformer*::setId [function] [call site] 05330
26 RDKit::Conformer::setOwningMol [function] [call site] 05331
27 PRECONDITION [function] [call site] 05332
26 push_back [function] [call site] 05333
26 RDKit::FPBReader::getId [function] [call site] 05334
27 PRECONDITION [function] [call site] 05335
27 RDKit::detail::extractId [function] [call site] 05336
28 PRECONDITION [function] [call site] 05337
28 PRECONDITION [function] [call site] 05338
28 PRECONDITION [function] [call site] 05339
28 ValueErrorException [function] [call site] 05340
28 reinterpret_cast<const [call site] 05341
28 reinterpret_cast<const [call site] 05342
28 FPBReader_impl*::istrm::seekg [function] [call site] 05343
28 static_cast<std::streampos> [function] [call site] 05344
28 testMultiThread [function] [call site] 05345
29 BOOST_LOG [function] [call site] 05346
29 BOOST_LOG [function] [call site] 05347
29 getenv [function] [call site] 05348
29 atEnd [function] [call site] 05349
29 size [function] [call site] 05350
29 next [function] [call site] 05351
30 entryAt [function] [call site] 05352
29 TEST_ASSERT [function] [call site] 05353
29 std::vector::push_back [function] [call site] 05354
29 TEST_ASSERT [function] [call site] 05355
29 size [function] [call site] 05356
29 MolToInchi [function] [call site] 05357
29 InchiToInchiKey [function] [call site] 05358
29 std::vector::push_back [function] [call site] 05359
29 std::vector::push_back [function] [call site] 05360
29 flush [function] [call site] 05361
29 std::vector::emplace_back [function] [call site] 05362
29 std::async [function] [call site] 05363
29 std::ref [function] [call site] 05364
29 std::ref [function] [call site] 05365
29 std::ref [function] [call site] 05366
29 get [function] [call site] 05367
29 BOOST_LOG [function] [call site] 05368
28 reinterpret_cast<char [call site] 05369
28 testMultiThread [function] [call site] 05370
28 reinterpret_cast<char [call site] 05371
28 reinterpret_cast<const [call site] 05372
28 reinterpret_cast<const [call site] 05373
28 FPBReader_impl*::istrm::seekg [function] [call site] 05374
28 static_cast<std::streampos> [function] [call site] 05375
28 testMultiThread [function] [call site] 05376
28 reinterpret_cast<char [call site] 05377
28 testMultiThread [function] [call site] 05378
28 reinterpret_cast<char [call site] 05379
28 reinterpret_cast<const [call site] 05380
28 reinterpret_cast<const [call site] 05381
28 FPBReader_impl*::istrm::seekg [function] [call site] 05382
28 static_cast<std::streampos> [function] [call site] 05383
28 testMultiThread [function] [call site] 05384
28 reinterpret_cast<char [call site] 05385
28 testMultiThread [function] [call site] 05386
28 reinterpret_cast<char [call site] 05387
28 std::string [function] [call site] 05388
28 reinterpret_cast<const [call site] 05389
28 RDDataManip::PyObjectManager::get [function] [call site] 05390
28 char::char [function] [call site] 05391
28 FPBReader_impl*::istrm::seekg [function] [call site] 05392
28 static_cast<std::streampos> [function] [call site] 05393
28 testMultiThread [function] [call site] 05394
28 reinterpret_cast<char [call site] 05395
28 RDDataManip::PyObjectManager::get [function] [call site] 05396
28 std::string [function] [call site] 05397
28 reinterpret_cast<const [call site] 05398
28 RDDataManip::PyObjectManager::get [function] [call site] 05399
25 streamRead [function] [call site] 05400
25 RDKit::MolPickler::_addAtomFromPickleV1 [function] [call site] 05401
26 PRECONDITION [function] [call site] 05402
26 streamRead [function] [call site] 05403
26 RDKit::Atom::Atom [function] [call site] 05404
26 ROMol*::getConformer [function] [call site] 05405
26 streamRead [function] [call site] 05406
26 ROMol*::setAtomBookmark [function] [call site] 05407
26 streamRead [function] [call site] 05408
26 auto*::setAtomicNum [function] [call site] 05409
26 streamRead [function] [call site] 05410
26 streamRead [function] [call site] 05411
26 streamRead [function] [call site] 05412
26 streamRead [function] [call site] 05413
26 auto*::setFormalCharge [function] [call site] 05414
26 streamRead [function] [call site] 05415
26 auto*::setNumExplicitHs [function] [call site] 05416
26 streamRead [function] [call site] 05417
26 auto*::setChiralTag [function] [call site] 05418
26 static_cast<Atom::ChiralType> [function] [call site] 05419
26 streamRead [function] [call site] 05420
26 streamRead [function] [call site] 05421
26 auto*::setIsAromatic [function] [call site] 05422
26 ASSERT_INVARIANT [function] [call site] 05423
26 streamRead [function] [call site] 05424
26 Conformer::setAtomPos [function] [call site] 05425
25 RDKit::MolPickler::_addBondFromPickleV1 [function] [call site] 05426
26 PRECONDITION [function] [call site] 05427
26 streamRead [function] [call site] 05428
26 RDKit::Bond::Bond [function] [call site] 05429
26 streamRead [function] [call site] 05430
26 streamRead [function] [call site] 05431
26 RDKit::Bond::setBeginAtomIdx [function] [call site] 05432
27 URANGE_CHECK [function] [call site] 05433
27 getOwningMol [function] [call site] 05434
26 RDKit::ROMol::getAtomWithBookmark [function] [call site] 05435
27 find [function] [call site] 05436
27 PRECONDITION [function] [call site] 05437
27 end [function] [call site] 05438
27 RDPickers::empty [function] [call site] 05439
27 RDKit::FMCS::front [function] [call site] 05440
28 RDKit::FMCS::front [function] [call site] 05441
26 streamRead [function] [call site] 05442
26 RDKit::Bond::setEndAtomIdx [function] [call site] 05443
27 URANGE_CHECK [function] [call site] 05444
27 getOwningMol [function] [call site] 05445
26 RDKit::ROMol::getAtomWithBookmark [function] [call site] 05446
26 streamRead [function] [call site] 05447
26 RDKit::QueryBond::setBondType [function] [call site] 05448
27 makeBondOrderEqualsQuery [function] [call site] 05449
26 streamRead [function] [call site] 05450
26 RDKit::QueryBond::setBondDir [function] [call site] 05451
27 makeBondDirEqualsQuery [function] [call site] 05452
26 ASSERT_INVARIANT [function] [call site] 05453
26 streamRead [function] [call site] 05454
26 RDKit::ROMol::addBond [function] [call site] 05455
27 PRECONDITION [function] [call site] 05456
27 PRECONDITION [function] [call site] 05457
27 Bond*::hasOwningMol [function] [call site] 05458
27 Bond*::getOwningMol [function] [call site] 05459
27 URANGE_CHECK [function] [call site] 05460
27 Bond*::getBeginAtomIdx [function] [call site] 05461
27 RDKit::ROMol::getNumAtoms [function] [call site] 05462
27 URANGE_CHECK [function] [call site] 05463
27 Bond*::getEndAtomIdx [function] [call site] 05464
27 RDKit::ROMol::getNumAtoms [function] [call site] 05465
27 PRECONDITION [function] [call site] 05466
27 Bond*::getBeginAtomIdx [function] [call site] 05467
27 Bond*::getEndAtomIdx [function] [call site] 05468
27 PRECONDITION [function] [call site] 05469
27 RDKit::Chirality::detail::pickBondToWedge [function] [call site] 05470
27 Bond*::getBeginAtomIdx [function] [call site] 05471
27 Bond*::getEndAtomIdx [function] [call site] 05472
27 RDKit::QueryBond::copy [function] [call site] 05473
27 RDKit::Conformer::setOwningMol [function] [call site] 05474
27 CHECK_INVARIANT [function] [call site] 05475
27 Bond*::setIdx [function] [call site] 05476
25 UNDER_CONSTRUCTION [function] [call site] 05477
25 streamRead [function] [call site] 05478
25 ROMol*::clearAllAtomBookmarks [function] [call site] 05479
25 ROMol*::clearAllBondBookmarks [function] [call site] 05480
24 streamRead [function] [call site] 05481
24 RDKit::MolPickler::_depickle [function] [call site] 05482
25 PRECONDITION [function] [call site] 05483
25 streamRead [function] [call site] 05484
25 streamRead [function] [call site] 05485
25 streamRead [function] [call site] 05486
25 MolPicklerException [function] [call site] 05487
25 PrepareConformer [function] [call site] 05488
25 RDKit::ROMol::addConformer [function] [call site] 05489
25 RDKit::MolPickler::_addAtomFromPickle [function] [call site] 05490
26 PRECONDITION [function] [call site] 05491
26 streamRead [function] [call site] 05492
26 streamRead [function] [call site] 05493
26 RDKit::Atom::Atom [function] [call site] 05494
26 RDKit::QueryOps::replaceAtomWithQueryAtom [function] [call site] 05495
27 PRECONDITION [function] [call site] 05496
27 PRECONDITION [function] [call site] 05497
27 RDKit::ROMol::hasQuery [function] [call site] 05498
27 RDKit::RDProps::hasProp [function] [call site] 05499
27 expandQuery [function] [call site] 05500
27 makeAtomMassQuery [function] [call site] 05501
27 static_cast<int> [function] [call site] 05502
27 RDKit::Atom::getMass [function] [call site] 05503
27 RDKit::RWMol::replaceAtom [function] [call site] 05504
28 PRECONDITION [function] [call site] 05505
28 URANGE_CHECK [function] [call site] 05506
28 getNumAtoms [function] [call site] 05507
28 RDKit::QueryBond::copy [function] [call site] 05508
28 RDKit::Conformer::setOwningMol [function] [call site] 05509
29 PRECONDITION [function] [call site] 05510
28 auto::setIdx [function] [call site] 05511
28 boost::vertex [function] [call site] 05512
28 RDKit::RDProps::updateProps [function] [call site] 05513
29 update [function] [call site] 05514
29 DictCon::getDict [function] [call site] 05515
28 getReadId [function] [call site] 05516
28 getAtoms [function] [call site] 05517
28 getBonds [function] [call site] 05518
28 std::find [function] [call site] 05519
28 DemoContainer::begin [function] [call site] 05520
28 boost::python::list_indexing_suite::append [function] [call site] 05521
28 boost::python::list_indexing_suite::append [function] [call site] 05522
28 std::find [function] [call site] 05523
28 boost::python::list_indexing_suite::append [function] [call site] 05524
28 StereoGroup [function] [call site] 05525
28 getGroupType [function] [call site] 05526
28 std::move [function] [call site] 05527
28 std::move [function] [call site] 05528
27 RDKit::ROMol::getAtomWithIdx [function] [call site] 05529
26 Atom*::setAtomicNum [function] [call site] 05530
26 Atom*::setIsAromatic [function] [call site] 05531
26 Atom*::setNoImplicit [function] [call site] 05532
26 streamRead [function] [call site] 05533
26 static_cast<double> [function] [call site] 05534
26 streamRead [function] [call site] 05535
26 static_cast<double> [function] [call site] 05536
26 streamRead [function] [call site] 05537
26 static_cast<double> [function] [call site] 05538
26 streamRead [function] [call site] 05539
26 streamRead [function] [call site] 05540
26 streamRead [function] [call site] 05541
26 Atom*::setFormalCharge [function] [call site] 05542
26 static_cast<int> [function] [call site] 05543
26 streamRead [function] [call site] 05544
26 Atom*::setChiralTag [function] [call site] 05545
26 static_cast<Atom::ChiralType> [function] [call site] 05546
26 streamRead [function] [call site] 05547
26 RDKit::MolOps::setHybridization [function] [call site] 05548
27 RDKit::make_query_atoms [function] [call site] 05549
27 getAtomicNum [function] [call site] 05550
27 RDKit::MolOps::setHybridization [function] [call site] 05551
28 RDKit::make_query_atoms [function] [call site] 05552
28 getAtomicNum [function] [call site] 05553
28 RDKit::MolOps::setHybridization [function] [call site] 05554
28 getChiralTag [function] [call site] 05555
28 getTotalDegree [function] [call site] 05556
28 RDKit::MolOps::setHybridization [function] [call site] 05557
28 getTotalDegree [function] [call site] 05558
28 getTotalDegree [function] [call site] 05559
28 RDKit::MolOps::setHybridization [function] [call site] 05560
28 getTotalDegree [function] [call site] 05561
28 getTotalDegree [function] [call site] 05562
28 RDKit::MolOps::setHybridization [function] [call site] 05563
28 getTotalDegree [function] [call site] 05564
28 getTotalDegree [function] [call site] 05565
28 RDKit::MolOps::setHybridization [function] [call site] 05566
28 getAtomicNum [function] [call site] 05567
28 numBondsPlusLonePairs [function] [call site] 05568
28 getTotalDegree [function] [call site] 05569
28 RDKit::MolOps::setHybridization [function] [call site] 05570
28 RDKit::MolOps::setHybridization [function] [call site] 05571
28 RDKit::MolOps::setHybridization [function] [call site] 05572
28 RDKit::MolOps::setHybridization [function] [call site] 05573
28 getTotalDegree [function] [call site] 05574
28 RDKit::MolOps::atomHasConjugatedBond [function] [call site] 05575
28 RDKit::MolOps::setHybridization [function] [call site] 05576
28 RDKit::MolOps::setHybridization [function] [call site] 05577
28 RDKit::MolOps::setHybridization [function] [call site] 05578
28 RDKit::MolOps::setHybridization [function] [call site] 05579
28 RDKit::MolOps::setHybridization [function] [call site] 05580
27 getChiralTag [function] [call site] 05581
27 getTotalDegree [function] [call site] 05582
27 RDKit::MolOps::setHybridization [function] [call site] 05583
27 getTotalDegree [function] [call site] 05584
27 getTotalDegree [function] [call site] 05585
27 RDKit::MolOps::setHybridization [function] [call site] 05586
27 getTotalDegree [function] [call site] 05587
27 getTotalDegree [function] [call site] 05588
27 RDKit::MolOps::setHybridization [function] [call site] 05589
27 getTotalDegree [function] [call site] 05590
27 getTotalDegree [function] [call site] 05591
27 RDKit::MolOps::setHybridization [function] [call site] 05592
27 getAtomicNum [function] [call site] 05593
27 numBondsPlusLonePairs [function] [call site] 05594
27 getTotalDegree [function] [call site] 05595
27 RDKit::MolOps::setHybridization [function] [call site] 05596
27 RDKit::MolOps::setHybridization [function] [call site] 05597
27 RDKit::MolOps::setHybridization [function] [call site] 05598
27 RDKit::MolOps::setHybridization [function] [call site] 05599
27 getTotalDegree [function] [call site] 05600
27 RDKit::MolOps::atomHasConjugatedBond [function] [call site] 05601
27 RDKit::MolOps::setHybridization [function] [call site] 05602
27 RDKit::MolOps::setHybridization [function] [call site] 05603
27 RDKit::MolOps::setHybridization [function] [call site] 05604
27 RDKit::MolOps::setHybridization [function] [call site] 05605
27 RDKit::MolOps::setHybridization [function] [call site] 05606
26 static_cast<Atom::HybridizationType> [function] [call site] 05607
26 streamRead [function] [call site] 05608
26 Atom*::setNumExplicitHs [function] [call site] 05609
26 static_cast<int> [function] [call site] 05610
26 streamRead [function] [call site] 05611
26 streamRead [function] [call site] 05612
26 streamRead [function] [call site] 05613
26 static_cast<unsigned [call site] 05614
26 RDKit::MolPickler::_unpickleAtomData [function] [call site] 05615
27 streamRead [function] [call site] 05616
27 streamRead [function] [call site] 05617
27 RDKit::Atom::setIsotope [function] [call site] 05618
27 streamRead [function] [call site] 05619
27 Atom*::setFormalCharge [function] [call site] 05620
27 static_cast<int> [function] [call site] 05621
27 streamReadPositiveChar [function] [call site] 05622
27 Atom*::setChiralTag [function] [call site] 05623
27 static_cast<Atom::ChiralType> [function] [call site] 05624
27 streamReadPositiveChar [function] [call site] 05625
27 RDKit::MolOps::setHybridization [function] [call site] 05626
27 static_cast<Atom::HybridizationType> [function] [call site] 05627
27 streamRead [function] [call site] 05628
27 Atom*::setNumExplicitHs [function] [call site] 05629
27 streamRead [function] [call site] 05630
27 streamRead [function] [call site] 05631
27 streamReadPositiveChar [function] [call site] 05632
27 static_cast<unsigned [call site] 05633
27 streamRead [function] [call site] 05634
27 RDKit::Atom::setIsotope [function] [call site] 05635
26 RDKit::MolPickler::_unpickleAtomData [function] [call site] 05636
26 streamRead [function] [call site] 05637
26 MolPicklerException [function] [call site] 05638
26 static_cast<QueryAtom [call site] 05639
26 unpickleQuery [function] [call site] 05640
26 streamRead [function] [call site] 05641
26 MolPicklerException [function] [call site] 05642
26 streamRead [function] [call site] 05643
26 streamRead [function] [call site] 05644
26 RDKit::RDProps::setProp [function] [call site] 05645
26 std::istream::seekg [function] [call site] 05646
26 streamRead [function] [call site] 05647
26 MolPicklerException [function] [call site] 05648
26 streamRead [function] [call site] 05649
26 streamRead [function] [call site] 05650
26 RDKit::RDProps::setProp [function] [call site] 05651
26 streamRead [function] [call site] 05652
26 MolPicklerException [function] [call site] 05653
26 streamRead [function] [call site] 05654
26 RDKit::RDProps::setProp [function] [call site] 05655
26 streamRead [function] [call site] 05656
26 MolPicklerException [function] [call site] 05657
26 RDKit::Atom::setMonomerInfo [function] [call site] 05658
26 unpickleAtomMonomerInfo [function] [call site] 05659
26 RDKit::ROMol::addAtom [function] [call site] 05660
27 PRECONDITION [function] [call site] 05661
27 PRECONDITION [function] [call site] 05662
27 Atom*::hasOwningMol [function] [call site] 05663
27 Atom*::getOwningMol [function] [call site] 05664
27 RDKit::QueryBond::copy [function] [call site] 05665
27 RDKit::Conformer::setOwningMol [function] [call site] 05666
27 boost::add_vertex [function] [call site] 05667
27 Atom*::setIdx [function] [call site] 05668
27 replaceAtomBookmark [function] [call site] 05669
27 setAtomPos [function] [call site] 05670
27 RDGeom::Point3D [function] [call site] 05671
27 rdcast<unsigned [call site] 05672
25 Conformer*::setAtomPos [function] [call site] 05673
25 ROMol*::setAtomBookmark [function] [call site] 05674
25 RDKit::ROMol::hasQuery [function] [call site] 05675
25 streamRead [function] [call site] 05676
25 MolPicklerException [function] [call site] 05677
25 RDKit::MolPickler::_addBondFromPickle [function] [call site] 05678
26 PRECONDITION [function] [call site] 05679
26 streamRead [function] [call site] 05680
26 RDKit::ROMol::getAtomWithBookmark [function] [call site] 05681
26 static_cast<int> [function] [call site] 05682
26 streamRead [function] [call site] 05683
26 RDKit::ROMol::getAtomWithBookmark [function] [call site] 05684
26 static_cast<int> [function] [call site] 05685
26 streamRead [function] [call site] 05686
26 RDKit::Bond::Bond [function] [call site] 05687
26 Bond*::setIsAromatic [function] [call site] 05688
26 Bond*::setIsConjugated [function] [call site] 05689
26 streamReadPositiveChar [function] [call site] 05690
26 RDKit::QueryBond::setBondType [function] [call site] 05691
26 static_cast<Bond::BondType> [function] [call site] 05692
26 streamReadPositiveChar [function] [call site] 05693
26 RDKit::QueryBond::setBondDir [function] [call site] 05694
26 static_cast<Bond::BondDir> [function] [call site] 05695
26 streamReadPositiveChar [function] [call site] 05696
26 static_cast<Bond::BondStereo> [function] [call site] 05697
26 Bond*::setStereo [function] [call site] 05698
26 streamRead [function] [call site] 05699
26 streamRead [function] [call site] 05700
26 Bond*::getStereoAtoms [function] [call site] 05701
26 static_cast<int> [function] [call site] 05702
26 streamReadPositiveChar [function] [call site] 05703
26 RDKit::QueryBond::setBondType [function] [call site] 05704
26 static_cast<Bond::BondType> [function] [call site] 05705
26 RDKit::QueryBond::setBondType [function] [call site] 05706
26 streamReadPositiveChar [function] [call site] 05707
26 RDKit::QueryBond::setBondDir [function] [call site] 05708
26 static_cast<Bond::BondDir> [function] [call site] 05709
26 RDKit::QueryBond::setBondDir [function] [call site] 05710
26 streamReadPositiveChar [function] [call site] 05711
26 static_cast<Bond::BondStereo> [function] [call site] 05712
26 streamRead [function] [call site] 05713
26 streamRead [function] [call site] 05714
26 Bond*::getStereoAtoms [function] [call site] 05715
26 static_cast<int> [function] [call site] 05716
26 Bond*::setStereo [function] [call site] 05717
26 Bond*::setStereo [function] [call site] 05718
26 streamRead [function] [call site] 05719
26 RDKit::RDProps::setProp [function] [call site] 05720
26 streamRead [function] [call site] 05721
26 RDKit::RDProps::setProp [function] [call site] 05722
26 RDKit::QueryBond::QueryBond [function] [call site] 05723
26 RDKit::QueryBond::QueryBond [function] [call site] 05724
26 streamRead [function] [call site] 05725
26 MolPicklerException [function] [call site] 05726
26 static_cast<QueryBond [call site] 05727
26 unpickleQuery [function] [call site] 05728
26 streamRead [function] [call site] 05729
26 MolPicklerException [function] [call site] 05730
26 RDKit::Bond::setBeginAtomIdx [function] [call site] 05731
26 RDKit::Bond::setEndAtomIdx [function] [call site] 05732
26 RDKit::ROMol::addBond [function] [call site] 05733
25 ROMol*::setBondBookmark [function] [call site] 05734
25 streamRead [function] [call site] 05735
25 RDKit::MolPickler::_addRingInfoFromPickle [function] [call site] 05736
26 PRECONDITION [function] [call site] 05737
26 ROMol*::getRingInfo [function] [call site] 05738
26 GapeGa::StringChromosomeBase<T, [call site] 05739
27 GapeGa::StringChromosomeBase<T, [call site] 05740
28 GapeGa::StringChromosomeBase<T, [call site] 05741
26 streamRead [function] [call site] 05742
26 streamRead [function] [call site] 05743
26 RDKit::RingInfo::preallocate [function] [call site] 05744
27 resize [function] [call site] 05745
27 resize [function] [call site] 05746
26 RDKit::ROMol::getNumAtoms [function] [call site] 05747
27 atoms [function] [call site] 05748
27 getTotalNumHs [function] [call site] 05749
26 RDKit::ROMol::getNumBonds [function] [call site] 05750
27 atoms [function] [call site] 05751
27 getTotalNumHs [function] [call site] 05752
26 static_cast<unsigned [call site] 05753
26 streamRead [function] [call site] 05754
26 MolPicklerException [function] [call site] 05755
26 static_cast<unsigned [call site] 05756
26 streamRead [function] [call site] 05757
26 static_cast<int> [function] [call site] 05758
26 static_cast<unsigned [call site] 05759
26 RDKit::ROMol::getNumAtoms [function] [call site] 05760
26 MolPicklerException [function] [call site] 05761
26 RDKit::ROMol::getAtomWithBookmark [function] [call site] 05762
26 static_cast<int> [function] [call site] 05763
26 static_cast<unsigned [call site] 05764
26 streamRead [function] [call site] 05765
26 static_cast<int> [function] [call site] 05766
26 static_cast<unsigned [call site] 05767
26 RDKit::ROMol::getNumBonds [function] [call site] 05768
26 MolPicklerException [function] [call site] 05769
26 RDKit::ROMol::getBondWithBookmark [function] [call site] 05770
27 find [function] [call site] 05771
27 PRECONDITION [function] [call site] 05772
27 end [function] [call site] 05773
27 RDPickers::empty [function] [call site] 05774
27 RDKit::FMCS::front [function] [call site] 05775
26 static_cast<int> [function] [call site] 05776
26 static_cast<unsigned [call site] 05777
26 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 05778
27 const_cast<Bond [call site] 05779
27 static_cast<const [call site] 05780
26 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 05781
26 addRing [function] [call site] 05782
27 throw_value_error [function] [call site] 05783
28 PyErr_SetString [function] [call site] 05784
28 std::string::c_str [function] [call site] 05785
28 python::throw_error_already_set [function] [call site] 05786
27 RDKit::isInitialized [function] [call site] 05787
27 GapeGa::StringChromosomeBase<T, [call site] 05788
27 python::extract<int> [function] [call site] 05789
27 python::extract<int> [function] [call site] 05790
27 addRing [function] [call site] 05791
25 streamRead [function] [call site] 05792
25 streamRead [function] [call site] 05793
25 RDKit::MolPickler::_getSubstanceGroupFromPickle [function] [call site] 05794
26 streamReadProps<std::uint16_t> [function] [call site] 05795
26 MolPickler::getCustomPropHandlers [function] [call site] 05796
26 streamReadProps<unsigned [call site] 05797
26 MolPickler::getCustomPropHandlers [function] [call site] 05798
26 streamRead [function] [call site] 05799
26 streamRead [function] [call site] 05800
26 RDKit::SubstanceGroup::addAtomWithIdx [function] [call site] 05801
27 PRECONDITION [function] [call site] 05802
27 getNumAtoms [function] [call site] 05803
27 ValueErrorException [function] [call site] 05804
27 push_back [function] [call site] 05805
26 streamRead [function] [call site] 05806
26 streamRead [function] [call site] 05807
26 RDKit::SubstanceGroup::addParentAtomWithIdx [function] [call site] 05808
27 PRECONDITION [function] [call site] 05809
27 getNumAtoms [function] [call site] 05810
27 ValueErrorException [function] [call site] 05811
27 std::find [function] [call site] 05812
27 begin [function] [call site] 05813
27 end [function] [call site] 05814
27 end [function] [call site] 05815
27 SubstanceGroupException [function] [call site] 05816
27 std::ostringstream::str [function] [call site] 05817
27 push_back [function] [call site] 05818
26 streamRead [function] [call site] 05819
26 streamRead [function] [call site] 05820
26 RDKit::SubstanceGroup::addBondWithIdx [function] [call site] 05821
27 PRECONDITION [function] [call site] 05822
27 getNumBonds [function] [call site] 05823
27 ValueErrorException [function] [call site] 05824
27 push_back [function] [call site] 05825
26 streamRead [function] [call site] 05826
26 streamRead [function] [call site] 05827
26 static_cast<double> [function] [call site] 05828
26 streamRead [function] [call site] 05829
26 static_cast<double> [function] [call site] 05830
26 streamRead [function] [call site] 05831
26 static_cast<double> [function] [call site] 05832
26 RDGeom::Point3D [function] [call site] 05833
26 RDKit::SubstanceGroup::addBracket [function] [call site] 05834
27 push_back [function] [call site] 05835
26 streamRead [function] [call site] 05836
26 streamRead [function] [call site] 05837
26 RDKit::RDProps::getProp [function] [call site] 05838
27 getVal [function] [call site] 05839
26 streamRead [function] [call site] 05840
26 static_cast<double> [function] [call site] 05841
26 streamRead [function] [call site] 05842
26 static_cast<double> [function] [call site] 05843
26 streamRead [function] [call site] 05844
26 static_cast<double> [function] [call site] 05845
26 RDKit::SubstanceGroup::addCState [function] [call site] 05846
27 PRECONDITION [function] [call site] 05847
27 PRECONDITION [function] [call site] 05848
27 empty [function] [call site] 05849
27 RDKit::SubstanceGroup::getBondType [function] [call site] 05850
28 PRECONDITION [function] [call site] 05851
28 std::find [function] [call site] 05852
28 begin [function] [call site] 05853
28 end [function] [call site] 05854
28 end [function] [call site] 05855
28 getBondWithIdx [function] [call site] 05856
28 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 05857
28 SubstanceGroupException [function] [call site] 05858
28 std::ostringstream::str [function] [call site] 05859
27 SubstanceGroupException [function] [call site] 05860
27 std::ostringstream::str [function] [call site] 05861
27 push_back [function] [call site] 05862
26 streamRead [function] [call site] 05863
26 streamRead [function] [call site] 05864
26 streamRead [function] [call site] 05865
26 streamRead [function] [call site] 05866
26 RDKit::SubstanceGroup::addAttachPoint [function] [call site] 05867
27 push_back [function] [call site] 05868
25 addSubstanceGroup [function] [call site] 05869
25 streamRead [function] [call site] 05870
25 RDKit::MolPickler::_depickleStereo [function] [call site] 05871
26 streamRead [function] [call site] 05872
26 static_cast<unsigned> [function] [call site] 05873
26 streamRead [function] [call site] 05874
26 static_cast<RDKit::StereoGroupType> [function] [call site] 05875
26 streamRead [function] [call site] 05876
26 static_cast<unsigned> [function] [call site] 05877
26 streamRead [function] [call site] 05878
26 static_cast<unsigned> [function] [call site] 05879
26 std::vector::reserve [function] [call site] 05880
26 streamRead [function] [call site] 05881
26 std::vector::push_back [function] [call site] 05882
26 RDKit::ROMol::getAtomWithIdx [function] [call site] 05883
27 URANGE_CHECK [function] [call site] 05884
27 RDKit::ROMol::getNumAtoms [function] [call site] 05885
27 boost::vertex [function] [call site] 05886
27 POSTCONDITION [function] [call site] 05887
26 streamRead [function] [call site] 05888
26 static_cast<unsigned> [function] [call site] 05889
26 std::vector::reserve [function] [call site] 05890
26 streamRead [function] [call site] 05891
26 std::vector::push_back [function] [call site] 05892
26 RDKit::ROMol::getBondWithIdx [function] [call site] 05893
27 const_cast<Bond [call site] 05894
27 static_cast<const [call site] 05895
26 std::vector::emplace_back [function] [call site] 05896
26 std::move [function] [call site] 05897
26 std::move [function] [call site] 05898
26 RDKit::ROMol::setStereoGroups [function] [call site] 05899
27 std::move [function] [call site] 05900
26 std::move [function] [call site] 05901
25 streamRead [function] [call site] 05902
25 streamRead [function] [call site] 05903
25 std::istream::seekg [function] [call site] 05904
25 streamRead [function] [call site] 05905
25 streamRead [function] [call site] 05906
25 RDKit::MolPickler::_conformerFromPickle [function] [call site] 05907
26 streamRead [function] [call site] 05908
26 static_cast<bool> [function] [call site] 05909
26 streamRead [function] [call site] 05910
26 static_cast<unsigned [call site] 05911
26 streamRead [function] [call site] 05912
26 static_cast<unsigned [call site] 05913
26 PrepareConformer [function] [call site] 05914
26 auto*::setId [function] [call site] 05915
26 auto*::set3D [function] [call site] 05916
26 streamRead [function] [call site] 05917
26 auto*::getAtomPos [function] [call site] 05918
26 static_cast<double> [function] [call site] 05919
26 streamRead [function] [call site] 05920
26 auto*::getAtomPos [function] [call site] 05921
26 static_cast<double> [function] [call site] 05922
26 streamRead [function] [call site] 05923
26 auto*::getAtomPos [function] [call site] 05924
26 static_cast<double> [function] [call site] 05925
25 RDKit::MolPickler::_conformerFromPickle [function] [call site] 05926
25 RDKit::ROMol::addConformer [function] [call site] 05927
25 RDKit::FPBReader::getId [function] [call site] 05928
25 streamRead [function] [call site] 05929
25 streamRead [function] [call site] 05930
25 std::istream::seekg [function] [call site] 05931
25 RDKit::MolPickler::_unpickleProperties [function] [call site] 05932
26 streamReadProps<std::uint16_t> [function] [call site] 05933
26 MolPickler::getCustomPropHandlers [function] [call site] 05934
26 streamReadProps<unsigned [call site] 05935
26 MolPickler::getCustomPropHandlers [function] [call site] 05936
25 ROMol*::getConformer [function] [call site] 05937
25 streamRead [function] [call site] 05938
25 streamRead [function] [call site] 05939
25 std::istream::seekg [function] [call site] 05940
25 RDKit::MolPickler::_unpickleProperties [function] [call site] 05941
25 streamRead [function] [call site] 05942
25 streamRead [function] [call site] 05943
25 std::istream::seekg [function] [call site] 05944
25 RDKit::make_query_atoms [function] [call site] 05945
26 RDKit::make_query_atoms [function] [call site] 05946
26 RDKit::QueryOps::replaceAtomWithQueryAtom [function] [call site] 05947
25 unpickleAtomProperties [function] [call site] 05948
25 streamRead [function] [call site] 05949
25 streamRead [function] [call site] 05950
25 std::istream::seekg [function] [call site] 05951
25 count_wedged_bonds [function] [call site] 05952
26 count_wedged_bonds [function] [call site] 05953
26 getBondDir [function] [call site] 05954
25 unpickleBondProperties [function] [call site] 05955
25 streamRead [function] [call site] 05956
25 RDKit::make_query_atoms [function] [call site] 05957
25 RDKit::MolPickler::_unpickleAtomData [function] [call site] 05958
25 streamRead [function] [call site] 05959
25 MolPicklerException [function] [call site] 05960
25 streamRead [function] [call site] 05961
25 MolPicklerException [function] [call site] 05962
25 RDKit::make_query_atoms [function] [call site] 05963
25 RDKit::ROMol::hasQuery [function] [call site] 05964
25 RDKit::ROMol::updatePropertyCache [function] [call site] 05965
26 atoms [function] [call site] 05966
26 RDKit::ROMol::updatePropertyCache [function] [call site] 05967
26 bonds [function] [call site] 05968
26 RDKit::ROMol::updatePropertyCache [function] [call site] 05969
24 RDKit::MolPickler::_depickle [function] [call site] 05970
24 ROMol*::clearAllAtomBookmarks [function] [call site] 05971
24 ROMol*::clearAllBondBookmarks [function] [call site] 05972
24 RDKit::MolOps::assignStereochemistry [function] [call site] 05973
24 std::istream::eof [function] [call site] 05974
24 MolPicklerException [function] [call site] 05975
24 std::istream::bad [function] [call site] 05976
24 MolPicklerException [function] [call site] 05977
24 std::istream::fail [function] [call site] 05978
24 MolPicklerException [function] [call site] 05979
24 MolPicklerException [function] [call site] 05980
23 rdcast<unsigned [call site] 05981
23 boost::num_edges [function] [call site] 05982
22 JSMolList::size [function] [call site] 05983
21 boost::python::list_indexing_suite::append [function] [call site] 05984
21 DemoContainer::begin [function] [call site] 05985
21 boost::python::list_indexing_suite::append [function] [call site] 05986
21 erase [function] [call site] 05987
20 std::pair<double, [call site] 05988
18 BCUT2D_tuple [function] [call site] 05989
17 TEST_ASSERT [function] [call site] 05990
17 size [function] [call site] 05991
17 TEST_ASSERT [function] [call site] 05992
17 size [function] [call site] 05993
17 TEST_ASSERT [function] [call site] 05994
17 size [function] [call site] 05995
17 std::sort [function] [call site] 05996
17 begin [function] [call site] 05997
17 end [function] [call site] 05998
17 TEST_ASSERT [function] [call site] 05999
17 TEST_ASSERT [function] [call site] 06000
17 TEST_ASSERT [function] [call site] 06001
17 TEST_ASSERT [function] [call site] 06002
17 TEST_ASSERT [function] [call site] 06003
17 bondRings [function] [call site] 06004
17 TEST_ASSERT [function] [call site] 06005
17 size [function] [call site] 06006
17 TEST_ASSERT [function] [call site] 06007
17 size [function] [call site] 06008
17 TEST_ASSERT [function] [call site] 06009
17 size [function] [call site] 06010
17 DemoContainer::begin [function] [call site] 06011
18 DemoContainer::begin [function] [call site] 06012
17 boost::python::list_indexing_suite::append [function] [call site] 06013
18 push_back [function] [call site] 06014
17 size [function] [call site] 06015
17 TEST_ASSERT [function] [call site] 06016
17 SmilesToMol [function] [call site] 06017
17 ROMol*::getRingInfo [function] [call site] 06018
17 atomRings [function] [call site] 06019
17 DemoContainer::begin [function] [call site] 06020
17 boost::python::list_indexing_suite::append [function] [call site] 06021
17 size [function] [call site] 06022
17 DemoContainer::begin [function] [call site] 06023
18 DemoContainer::begin [function] [call site] 06024
17 boost::python::list_indexing_suite::append [function] [call site] 06025
18 push_back [function] [call site] 06026
17 RDKit::ROMol::getAtomWithIdx [function] [call site] 06027
17 TEST_ASSERT [function] [call site] 06028
17 SmilesToMol [function] [call site] 06029
17 ROMol*::getRingInfo [function] [call site] 06030
17 bondRings [function] [call site] 06031
17 DemoContainer::begin [function] [call site] 06032
17 boost::python::list_indexing_suite::append [function] [call site] 06033
17 DemoContainer::begin [function] [call site] 06034
17 boost::python::list_indexing_suite::append [function] [call site] 06035
17 RDKit::ROMol::getBondWithIdx [function] [call site] 06036
17 TEST_ASSERT [function] [call site] 06037
16 setVal [function] [call site] 06038
15 reset [function] [call site] 06039
15 reset [function] [call site] 06040
14 ROMol [function] [call site] 06041
14 std::move [function] [call site] 06042
14 ROMol::operator= [function] [call site] 06043
14 std::move [function] [call site] 06044
14 RDKit::ROMol::addAtom [function] [call site] 06045
14 getAtomWithIdx [function] [call site] 06046
14 getNumAtoms [function] [call site] 06047
14 RDKit::ROMol::addBond [function] [call site] 06048
14 RDKit::destroy [function] [call site] 06049
14 clear [function] [call site] 06050
14 RDKit::ROMol::initMol [function] [call site] 06051
14 reset [function] [call site] 06052
14 reset [function] [call site] 06053
13 needsUpdatePropertyCache [function] [call site] 06054
13 std::unique_ptr::updatePropertyCache [function] [call site] 06055
13 RDKit::MolOps::Kekulize [function] [call site] 06056
14 RDKit::ROMol::getNumAtoms [function] [call site] 06057
14 set [function] [call site] 06058
14 RDKit::ROMol::getNumBonds [function] [call site] 06059
15 atoms [function] [call site] 06060
15 getTotalNumHs [function] [call site] 06061
14 set [function] [call site] 06062
14 RDKit::MolOps::details::KekulizeFragment [function] [call site] 06063
15 PRECONDITION [function] [call site] 06064
15 size [function] [call site] 06065
15 RDKit::ROMol::getNumAtoms [function] [call site] 06066
15 PRECONDITION [function] [call site] 06067
15 size [function] [call site] 06068
15 RDKit::ROMol::getNumBonds [function] [call site] 06069
15 boost::dynamic_bitset<>::none [function] [call site] 06070
15 count_wedged_bonds [function] [call site] 06071
16 count_wedged_bonds [function] [call site] 06072
16 getBondDir [function] [call site] 06073
15 getIdx [function] [call site] 06074
15 RDKit::QueryOps::hasBondTypeQuery [function] [call site] 06075
16 RDKit::FilterCatalogEntry::getDescription [function] [call site] 06076
17 getValIfPresent [function] [call site] 06077
16 Queries::Query<int, [call site] 06078
16 RDPickers::empty [function] [call site] 06079
16 std::find [function] [call site] 06080
16 begin [function] [call site] 06081
16 end [function] [call site] 06082
16 end [function] [call site] 06083
16 boost::make_iterator_range [function] [call site] 06084
16 Queries::Query<int, [call site] 06085
16 Queries::Query<int, [call site] 06086
16 RDKit::QueryOps::hasBondTypeQuery [function] [call site] 06087
15 getIdx [function] [call site] 06088
15 getIsAromatic [function] [call site] 06089
15 RDKit::ROMol::getNumAtoms [function] [call site] 06090
15 RDKit::make_query_atoms [function] [call site] 06091
15 getIdx [function] [call site] 06092
15 calcImplicitValence [function] [call site] 06093
15 getIdx [function] [call site] 06094
15 getTotalValence [function] [call site] 06095
15 isAromaticAtom [function] [call site] 06096
15 getAtomicNum [function] [call site] 06097
15 getIdx [function] [call site] 06098
15 RDKit::from_rdany [function] [call site] 06099
16 RDKit::getTag [function] [call site] 06100
16 RDKit::rdany_cast [function] [call site] 06101
17 RDKit::rdvalue_cast [function] [call site] 06102
18 BOOST_STATIC_ASSERT [function] [call site] 06103
18 RDKit::rdvalue_is [function] [call site] 06104
19 RDKit::getTag [function] [call site] 06105
19 RDKit::getTag [function] [call site] 06106
19 RDKitSV::RDKitSVMainWindow::get_filetype [function] [call site] 06107
20 string::substr [function] [call site] 06108
20 RDKit::FPBReader::length [function] [call site] 06109
21 PRECONDITION [function] [call site] 06110
21 PRECONDITION [function] [call site] 06111
20 string [function] [call site] 06112
20 string [function] [call site] 06113
20 string::substr [function] [call site] 06114
20 RDKit::FPBReader::length [function] [call site] 06115
20 string [function] [call site] 06116
20 string::substr [function] [call site] 06117
20 RDKit::FPBReader::length [function] [call site] 06118
20 string [function] [call site] 06119
20 string::substr [function] [call site] 06120
20 RDKit::FPBReader::length [function] [call site] 06121
20 string [function] [call site] 06122
20 string::substr [function] [call site] 06123
20 RDKit::FPBReader::length [function] [call site] 06124
20 string [function] [call site] 06125
20 string::substr [function] [call site] 06126
20 RDKit::FPBReader::length [function] [call site] 06127
20 string [function] [call site] 06128
20 string::substr [function] [call site] 06129
20 RDKit::FPBReader::length [function] [call site] 06130
19 typeid [function] [call site] 06131
18 std::any_cast<T> [function] [call site] 06132
18 RDKit::ptrCast [function] [call site] 06133
19 reinterpret_cast<T [call site] 06134
19 RDTypeTag::GetTag<T> [function] [call site] 06135
18 std::bad_any_cast [function] [call site] 06136
16 boost::lexical_cast<T> [function] [call site] 06137
16 RDKit::rdany_cast [function] [call site] 06138
16 RDKit::rdany_cast [function] [call site] 06139
15 count_wedged_bonds [function] [call site] 06140
15 getIdx [function] [call site] 06141
15 getBondDir [function] [call site] 06142
15 getBondDir [function] [call site] 06143
15 set [function] [call site] 06144
15 getBeginAtomIdx [function] [call site] 06145
15 RWMol::getRingInfo [function] [call site] 06146
15 RDKit::MolOps::findSSSR [function] [call site] 06147
15 RDPickers::empty [function] [call site] 06148
15 RWMol::getRingInfo [function] [call site] 06149
15 containsNonDummy [function] [call site] 06150
15 size [function] [call site] 06151
15 size [function] [call site] 06152
15 size [function] [call site] 06153
15 at [function] [call site] 06154
15 size [function] [call site] 06155
15 std::deque::push_back [function] [call site] 06156
15 std::deque::push_front [function] [call site] 06157
15 Eigen::BlockSparseMatrix::reserve [function] [call site] 06158
16 eigen_assert [function] [call site] 06159
16 StorageIndex::StorageIndex [function] [call site] 06160
16 StorageIndex::StorageIndex [function] [call site] 06161
16 StorageIndex::StorageIndex [function] [call site] 06162
16 OffByOneScalar::OffByOneScalar [function] [call site] 06163
15 size [function] [call site] 06164
15 JSMolList::insert [function] [call site] 06165
16 std::min [function] [call site] 06166
16 JSMolList::size [function] [call site] 06167
16 emplace [function] [call site] 06168
16 begin [function] [call site] 06169
16 RDDataManip::PyObjectManager::get [function] [call site] 06170
16 RDKit::ROMol::ROMol [function] [call site] 06171
16 JSMolList::size [function] [call site] 06172
15 boost::python::list_indexing_suite::append [function] [call site] 06173
15 std::deque::begin [function] [call site] 06174
15 std::deque::end [function] [call site] 06175
15 RingUtils::convertToBonds [function] [call site] 06176
15 Eigen::BlockSparseMatrix::reserve [function] [call site] 06177
15 size [function] [call site] 06178
15 std::all_of [function] [call site] 06179
15 begin [function] [call site] 06180
15 end [function] [call site] 06181
15 Eigen::BlockSparseMatrix::reserve [function] [call site] 06182
15 size [function] [call site] 06183
15 size [function] [call site] 06184
15 copyBondRingsWithinFragment [function] [call site] 06185
15 RDKit::FMCS::push_back [function] [call site] 06186
15 RDKit::FMCS::push_back [function] [call site] 06187
15 std::move [function] [call site] 06188
15 RingUtils::makeRingNeighborMap [function] [call site] 06189
16 rdcast<int> [function] [call site] 06190
16 size [function] [call site] 06191
16 size [function] [call site] 06192
16 size [function] [call site] 06193
16 Intersect [function] [call site] 06194
16 size [function] [call site] 06195
16 size [function] [call site] 06196
16 push_back [function] [call site] 06197
16 push_back [function] [call site] 06198
15 RingUtils::pickFusedRings [function] [call site] 06199
16 RDKit::FMCS::MaximumCommonSubgraph::find [function] [call site] 06200
17 clear [function] [call site] 06201
17 size [function] [call site] 06202
17 std::runtime_error [function] [call site] 06203
17 std::runtime_error [function] [call site] 06204
17 static_cast<unsigned [call site] 06205
17 std::min [function] [call site] 06206
17 static_cast<int> [function] [call site] 06207
17 size [function] [call site] 06208
17 std::max [function] [call site] 06209
17 static_cast<int> [function] [call site] 06210
17 ceil [function] [call site] 06211
17 static_cast<double> [function] [call site] 06212
17 size [function] [call site] 06213
17 size [function] [call site] 06214
17 push_back [function] [call site] 06215
17 get [function] [call site] 06216
17 back [function] [call site] 06217
17 back [function] [call site] 06218
17 set [function] [call site] 06219
17 std::stable_sort [function] [call site] 06220
17 begin [function] [call site] 06221
17 end [function] [call site] 06222
17 at [function] [call site] 06223
17 RDKit::FMCS::MaximumCommonSubgraph::init [function] [call site] 06224
17 empty [function] [call site] 06225
17 RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds [function] [call site] 06226
17 MolToSmiles [function] [call site] 06227
17 getNumAtoms [function] [call site] 06228
17 getNumBonds [function] [call site] 06229
17 empty [function] [call site] 06230
17 RDKit::FMCS::MaximumCommonSubgraph::growSeeds [function] [call site] 06231
17 getMaxNumberBonds [function] [call site] 06232
17 MCS [function] [call site] 06233
17 RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds [function] [call site] 06234
17 front [function] [call site] 06235
17 getMaxNumberBonds [function] [call site] 06236
17 size [function] [call site] 06237
17 queryIsBondInRing [function] [call site] 06238
17 RDKit::FMCS::front [function] [call site] 06239
17 checkIfShouldAcceptMCS [function] [call site] 06240
17 std::vector<const [call site] 06241
17 RDKit::FMCS::MaximumCommonSubgraph::createSeedFromMCS [function] [call site] 06242
17 push_back [function] [call site] 06243
17 swap [function] [call site] 06244
17 at [function] [call site] 06245
17 at [function] [call site] 06246
17 getMaxNumberAtoms [function] [call site] 06247
17 getMaxNumberBonds [function] [call site] 06248
17 RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol [function] [call site] 06249
17 std::move [function] [call site] 06250
17 std::move [function] [call site] 06251
17 transform [function] [call site] 06252
17 begin [function] [call site] 06253
17 end [function] [call site] 06254
17 std::inserter [function] [call site] 06255
17 boost::python::list_indexing_suite::append [function] [call site] 06256
17 RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol [function] [call site] 06257
17 MolToSmiles [function] [call site] 06258
17 printf [function] [call site] 06259
17 keyssize [function] [call site] 06260
17 fullsize [function] [call site] 06261
17 boost::dynamic_bitset::find_first [function] [call site] 06262
17 getRingInfo [function] [call site] 06263
17 boost::dynamic_bitset::find_next [function] [call site] 06264
17 clear [function] [call site] 06265
16 PRECONDITION [function] [call site] 06266
16 boost::python::list_indexing_suite::append [function] [call site] 06267
17 push_back [function] [call site] 06268
16 RDKit::FMCS::push_back [function] [call site] 06269
16 RingUtils::pickFusedRings [function] [call site] 06270
15 size [function] [call site] 06271
15 transform [function] [call site] 06272
15 DemoContainer::begin [function] [call site] 06273
15 boost::python::list_indexing_suite::append [function] [call site] 06274
15 DemoContainer::begin [function] [call site] 06275
15 kekulizeFused [function] [call site] 06276
15 RWMol::getRingInfo [function] [call site] 06277
15 RDKit::MolOps::findSSSR [function] [call site] 06278
15 count_wedged_bonds [function] [call site] 06279
15 getIdx [function] [call site] 06280
15 setIsAromatic [function] [call site] 06281
15 RDKit::make_query_atoms [function] [call site] 06282
15 getIdx [function] [call site] 06283
15 getIsAromatic [function] [call site] 06284
15 gboost::hash_detail::call [function] [call site] 06285
16 hash_value [function] [call site] 06286
17 static_cast<std::hash_result_t> [function] [call site] 06287
15 gboost::hash_detail::call [function] [call site] 06288
15 RWMol::getRingInfo [function] [call site] 06289
15 getIdx [function] [call site] 06290
15 getIdx [function] [call site] 06291
15 std::ostringstream::str [function] [call site] 06292
15 BOOST_LOG [function] [call site] 06293
15 AtomKekulizeException [function] [call site] 06294
15 getIdx [function] [call site] 06295
15 setIsAromatic [function] [call site] 06296
15 getAtomicNum [function] [call site] 06297
15 getAtomicNum [function] [call site] 06298
15 getFormalCharge [function] [call site] 06299
15 getNumExplicitHs [function] [call site] 06300
15 setNoImplicit [function] [call site] 06301
15 setNumExplicitHs [function] [call site] 06302
15 updatePropertyCache [function] [call site] 06303
15 RDKit::make_query_atoms [function] [call site] 06304
15 getIdx [function] [call site] 06305
15 getIdx [function] [call site] 06306
15 getIdx [function] [call site] 06307
15 getIdx [function] [call site] 06308
15 std::ostringstream::str [function] [call site] 06309
15 BOOST_LOG [function] [call site] 06310
15 AtomKekulizeException [function] [call site] 06311
15 getIdx [function] [call site] 06312
13 rCleanUp [function] [call site] 06313
13 inchi_Atom::inchi_Atom [function] [call site] 06314
13 RDKit::PeriodicTable::getTable [function] [call site] 06315
13 std::unique_ptr::getAtomWithIdx [function] [call site] 06316
13 std::unique_ptr::getNumConformers [function] [call site] 06317
13 std::unique_ptr::beginConformers [function] [call site] 06318
13 getAtomPos [function] [call site] 06319
13 PeriodicTable*::getElementSymbol [function] [call site] 06320
13 strcpy [function] [call site] 06321
13 std::string::c_str [function] [call site] 06322
13 static_cast<int> [function] [call site] 06323
13 PeriodicTable*::getAtomicWeight [function] [call site] 06324
13 RDKit::MolOps::getFormalCharge [function] [call site] 06325
13 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 06326
13 RDKit::Atom::getTotalNumHs [function] [call site] 06327
13 Atom*::getNumRadicalElectrons [function] [call site] 06328
13 RDKit::Atom::getTotalNumHs [function] [call site] 06329
13 Atom*::getChiralTag [function] [call site] 06330
13 Atom*::getChiralTag [function] [call site] 06331
13 RDKit::Atom::calcImplicitValence [function] [call site] 06332
14 RDKit::Atom::calcExplicitValence [function] [call site] 06333
15 calculateExplicitValence [function] [call site] 06334
14 calculateImplicitValence [function] [call site] 06335
13 RDKit::Atom::getTotalDegree [function] [call site] 06336
13 BOOST_LOG [function] [call site] 06337
13 Eigen::internal::tuple_impl::tie [function] [call site] 06338
13 std::unique_ptr::getAtomNeighbors [function] [call site] 06339
13 std::vector::emplace_back [function] [call site] 06340
13 Atom*::getChiralTag [function] [call site] 06341
13 RDKit::Atom::getDegree [function] [call site] 06342
13 BOOST_LOG [function] [call site] 06343
13 std::vector::push_back [function] [call site] 06344
13 std::unique_ptr::getBondWithIdx [function] [call site] 06345
13 swap [function] [call site] 06346
13 BOOST_LOG [function] [call site] 06347
13 RDKit::SubstanceGroup::getBondType [function] [call site] 06348
13 BOOST_LOG [function] [call site] 06349
13 RDKit::Atropisomers::getBondDir [function] [call site] 06350
13 Bond*::getStereo [function] [call site] 06351
13 Bond*::getStereoAtoms [function] [call site] 06352
13 Bond*::getStereo [function] [call site] 06353
13 Bond*::getStereo [function] [call site] 06354
13 Bond*::getStereoAtoms [function] [call site] 06355
13 Bond*::getStereoAtoms [function] [call site] 06356
13 std::unique_ptr::getBondBetweenAtoms [function] [call site] 06357
13 swap [function] [call site] 06358
13 std::vector::push_back [function] [call site] 06359
13 Bond*::getStereo [function] [call site] 06360
13 size [function] [call site] 06361
13 std::unique_ptr::reset [function] [call site] 06362
13 size [function] [call site] 06363
13 inchi_Stereo0D::inchi_Stereo0D [function] [call site] 06364
13 size [function] [call site] 06365
13 std::unique_ptr::get [function] [call site] 06366
13 std::unique_ptr::get [function] [call site] 06367
13 std::unique_ptr::reset [function] [call site] 06368
13 strlen [function] [call site] 06369
13 char::char [function] [call site] 06370
13 RDKit::fixOptionSymbol [function] [call site] 06371
14 strlen [function] [call site] 06372
14 SmilesToMol [function] [call site] 06373
14 RDKit::SubstructMatch [function] [call site] 06374
14 RDKit::begin [function] [call site] 06375
14 RDKit::end [function] [call site] 06376
14 getAtomWithIdx [function] [call site] 06377
14 getAtomWithIdx [function] [call site] 06378
14 RDKit::MolOps::getFormalCharge [function] [call site] 06379
14 getBondBetweenAtoms [function] [call site] 06380
14 getAtomWithIdx [function] [call site] 06381
14 getBondBetweenAtoms [function] [call site] 06382
14 getAtomWithIdx [function] [call site] 06383
14 getAtomWithIdx [function] [call site] 06384
14 RDKit::RWMol [function] [call site] 06385
14 needsUpdatePropertyCache [function] [call site] 06386
14 std::unique_ptr::updatePropertyCache [function] [call site] 06387
14 RDKit::MolOps::Kekulize [function] [call site] 06388
14 rCleanUp [function] [call site] 06389
14 inchi_Atom::inchi_Atom [function] [call site] 06390
14 RDKit::PeriodicTable::getTable [function] [call site] 06391
14 std::unique_ptr::getAtomWithIdx [function] [call site] 06392
14 std::unique_ptr::getNumConformers [function] [call site] 06393
14 std::unique_ptr::beginConformers [function] [call site] 06394
14 getAtomPos [function] [call site] 06395
14 PeriodicTable*::getElementSymbol [function] [call site] 06396
14 strcpy [function] [call site] 06397
14 std::string::c_str [function] [call site] 06398
14 static_cast<int> [function] [call site] 06399
14 PeriodicTable*::getAtomicWeight [function] [call site] 06400
14 RDKit::MolOps::getFormalCharge [function] [call site] 06401
14 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 06402
14 RDKit::Atom::getTotalNumHs [function] [call site] 06403
14 Atom*::getNumRadicalElectrons [function] [call site] 06404
14 RDKit::Atom::getTotalNumHs [function] [call site] 06405
14 Atom*::getChiralTag [function] [call site] 06406
14 Atom*::getChiralTag [function] [call site] 06407
14 RDKit::Atom::calcImplicitValence [function] [call site] 06408
14 RDKit::Atom::getTotalDegree [function] [call site] 06409
14 BOOST_LOG [function] [call site] 06410
14 Eigen::internal::tuple_impl::tie [function] [call site] 06411
14 std::unique_ptr::getAtomNeighbors [function] [call site] 06412
14 std::vector::emplace_back [function] [call site] 06413
14 Atom*::getChiralTag [function] [call site] 06414
14 RDKit::Atom::getDegree [function] [call site] 06415
14 BOOST_LOG [function] [call site] 06416
14 std::vector::push_back [function] [call site] 06417
14 std::unique_ptr::getBondWithIdx [function] [call site] 06418
14 swap [function] [call site] 06419
14 BOOST_LOG [function] [call site] 06420
14 RDKit::SubstanceGroup::getBondType [function] [call site] 06421
14 BOOST_LOG [function] [call site] 06422
14 RDKit::Atropisomers::getBondDir [function] [call site] 06423
14 Bond*::getStereo [function] [call site] 06424
14 Bond*::getStereoAtoms [function] [call site] 06425
14 Bond*::getStereo [function] [call site] 06426
14 Bond*::getStereo [function] [call site] 06427
14 Bond*::getStereoAtoms [function] [call site] 06428
14 Bond*::getStereoAtoms [function] [call site] 06429
14 std::unique_ptr::getBondBetweenAtoms [function] [call site] 06430
14 swap [function] [call site] 06431
14 std::vector::push_back [function] [call site] 06432
14 Bond*::getStereo [function] [call site] 06433
14 size [function] [call site] 06434
14 std::unique_ptr::reset [function] [call site] 06435
14 size [function] [call site] 06436
14 inchi_Stereo0D::inchi_Stereo0D [function] [call site] 06437
14 size [function] [call site] 06438
14 std::unique_ptr::get [function] [call site] 06439
14 std::unique_ptr::get [function] [call site] 06440
14 std::unique_ptr::reset [function] [call site] 06441
14 strlen [function] [call site] 06442
14 char::char [function] [call site] 06443
14 RDKit::fixOptionSymbol [function] [call site] 06444
14 std::unique_ptr::get [function] [call site] 06445
14 std::unique_ptr::get [function] [call site] 06446
14 size [function] [call site] 06447
14 std::string [function] [call site] 06448
14 std::string [function] [call site] 06449
14 std::string [function] [call site] 06450
14 std::string [function] [call site] 06451
14 FreeINCHI [function] [call site] 06452
14 memset [function] [call site] 06453
14 strlen [function] [call site] 06454
14 char::char [function] [call site] 06455
14 RDKit::fixOptionSymbol [function] [call site] 06456
14 std::string [function] [call site] 06457
14 std::string [function] [call site] 06458
14 std::string [function] [call site] 06459
14 std::string [function] [call site] 06460
14 FreeINCHI [function] [call site] 06461
14 GetINCHIKeyFromINCHI [function] [call site] 06462
14 std::string::c_str [function] [call site] 06463
14 std::string [function] [call site] 06464
14 BOOST_LOG [function] [call site] 06465
14 std::string [function] [call site] 06466
13 std::unique_ptr::get [function] [call site] 06467
13 std::unique_ptr::get [function] [call site] 06468
13 size [function] [call site] 06469
13 std::string [function] [call site] 06470
13 std::string [function] [call site] 06471
13 std::string [function] [call site] 06472
13 std::string [function] [call site] 06473
13 FreeINCHI [function] [call site] 06474
13 memset [function] [call site] 06475
13 strlen [function] [call site] 06476
13 char::char [function] [call site] 06477
13 RDKit::fixOptionSymbol [function] [call site] 06478
13 std::string [function] [call site] 06479
13 std::string [function] [call site] 06480
13 std::string [function] [call site] 06481
13 std::string [function] [call site] 06482
13 FreeINCHI [function] [call site] 06483
13 GetINCHIKeyFromINCHI [function] [call site] 06484
13 std::string::c_str [function] [call site] 06485
13 std::string [function] [call site] 06486
13 BOOST_LOG [function] [call site] 06487
13 std::string [function] [call site] 06488
12 RDKit::getAtomTypeAtomicNum [function] [call site] 06489
12 rdcast<size_t> [function] [call site] 06490
12 RDKit::getAtomTypeAtomicNum [function] [call site] 06491
12 size [function] [call site] 06492
12 push_back [function] [call site] 06493
12 std::istringstream::imbue [function] [call site] 06494
12 std::locale [function] [call site] 06495
12 DemoContainer::begin [function] [call site] 06496
12 boost::python::list_indexing_suite::append [function] [call site] 06497
12 DemoContainer::begin [function] [call site] 06498
12 std::istringstream::clear [function] [call site] 06499
12 std::istringstream::str [function] [call site] 06500
12 boost::python::list_indexing_suite::append [function] [call site] 06501
12 boost::python::list_indexing_suite::append [function] [call site] 06502
12 std::istringstream::clear [function] [call site] 06503
12 std::istringstream::str [function] [call site] 06504
12 boost::python::list_indexing_suite::append [function] [call site] 06505
12 std::istringstream::clear [function] [call site] 06506
12 std::istringstream::str [function] [call site] 06507
12 boost::python::list_indexing_suite::append [function] [call site] 06508
12 std::istringstream::clear [function] [call site] 06509
12 std::istringstream::str [function] [call site] 06510
12 std::make_pair [function] [call site] 06511
10 get [function] [call site] 06512
8 RDKit::RWMol::replaceAtom [function] [call site] 06513
8 RDKit::ROMol::getAtomWithIdx [function] [call site] 06514
6 RDKit::QueryOps::replaceAtomWithQueryAtom [function] [call site] 06515
5 getChiralTag [function] [call site] 06516
5 find [function] [call site] 06517
5 getChiralTag [function] [call site] 06518
5 end [function] [call site] 06519
5 getPropIfPresent [function] [call site] 06520
5 SmilesParseOps::checkChiralPermutation [function] [call site] 06521
6 find [function] [call site] 06522
6 end [function] [call site] 06523
6 at [function] [call site] 06524
5 getChiralTag [function] [call site] 06525
5 format [function] [call site] 06526
5 getIdx [function] [call site] 06527
5 str [function] [call site] 06528
5 BOOST_LOG [function] [call site] 06529
5 SmilesParseException [function] [call site] 06530
5 getChiralTag [function] [call site] 06531
5 setChiralTag [function] [call site] 06532
5 clearProp [function] [call site] 06533
5 setChiralTag [function] [call site] 06534
5 clearProp [function] [call site] 06535
4 std::unique_ptr::get [function] [call site] 06536
4 SmilesParseOps::SetUnspecifiedBondTypes [function] [call site] 06537
5 PRECONDITION [function] [call site] 06538
5 count_wedged_bonds [function] [call site] 06539
6 count_wedged_bonds [function] [call site] 06540
6 getBondDir [function] [call site] 06541
5 hasProp [function] [call site] 06542
5 setBondType [function] [call site] 06543
5 SmilesParseOps::GetUnspecifiedBondType [function] [call site] 06544
5 getBeginAtom [function] [call site] 06545
5 getEndAtom [function] [call site] 06546
5 getBondType [function] [call site] 06547
5 setIsAromatic [function] [call site] 06548
5 setIsAromatic [function] [call site] 06549
4 std::unique_ptr::get [function] [call site] 06550
4 SmilesParseOps::AdjustAtomChiralityFlags [function] [call site] 06551
5 PRECONDITION [function] [call site] 06552
5 RDKit::make_query_atoms [function] [call site] 06553
6 RDKit::make_query_atoms [function] [call site] 06554
6 RDKit::QueryOps::replaceAtomWithQueryAtom [function] [call site] 06555
5 getChiralTag [function] [call site] 06556
5 RDKit::Canon::chiralAtomNeedsTagInversion [function] [call site] 06557
6 PRECONDITION [function] [call site] 06558
6 RDKit::Atom::getDegree [function] [call site] 06559
7 getOwningMol [function] [call site] 06560
6 RDKit::Atom*::getNumExplicitHs [function] [call site] 06561
6 RDKit::Canon::details::atomHasFourthValence [function] [call site] 06562
7 Atom*::getNumExplicitHs [function] [call site] 06563
7 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 06564
8 atoms [function] [call site] 06565
8 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 06566
7 RDKit::Atom::getValence [function] [call site] 06567
7 RDKit::ROMol::hasQuery [function] [call site] 06568
7 RDKit::Canon::details::hasSingleHQuery [function] [call site] 06569
8 PRECONDITION [function] [call site] 06570
8 RDKit::FilterCatalogEntry::getDescription [function] [call site] 06571
9 getValIfPresent [function] [call site] 06572
8 Atom::QUERYATOM_QUERY*::beginChildren [function] [call site] 06573
8 Atom::QUERYATOM_QUERY*::endChildren [function] [call site] 06574
8 getDescription [function] [call site] 06575
8 getNegation [function] [call site] 06576
8 get [function] [call site] 06577
8 getVal [function] [call site] 06578
8 RDKit::Canon::details::hasSingleHQuery [function] [call site] 06579
8 get [function] [call site] 06580
7 RDKit::Bond::getQuery [function] [call site] 06581
8 PRECONDITION [function] [call site] 06582
6 RDKit::Canon::details::isUnsaturated [function] [call site] 06583
7 boost::make_iterator_range [function] [call site] 06584
7 RDKit::ROMol::getAtomBonds [function] [call site] 06585
7 getBondTypeAsDouble [function] [call site] 06586
5 hasProp [function] [call site] 06587
5 invertChirality [function] [call site] 06588
5 SmilesParseOps::GetBondOrdering [function] [call site] 06589
6 PRECONDITION [function] [call site] 06590
6 PRECONDITION [function] [call site] 06591
6 RDKit::RDProps::getPropIfPresent [function] [call site] 06592
7 getValIfPresent [function] [call site] 06593
6 copy [function] [call site] 06594
6 DemoContainer::begin [function] [call site] 06595
6 boost::python::list_indexing_suite::append [function] [call site] 06596
6 std::ostream_iterator<int> [function] [call site] 06597
6 std::list::emplace_back [function] [call site] 06598
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06599
6 boost::make_iterator_range [function] [call site] 06600
6 RDKit::ROMol::getAtomNeighbors [function] [call site] 06601
7 PRECONDITION [function] [call site] 06602
7 PRECONDITION [function] [call site] 06603
7 Atom*::getOwningMol [function] [call site] 06604
7 boost::adjacent_vertices [function] [call site] 06605
7 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06606
6 RDKit::ROMol::getBondBetweenAtoms [function] [call site] 06607
7 const_cast<Bond [call site] 06608
7 static_cast<const [call site] 06609
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06610
6 std::find [function] [call site] 06611
6 DemoContainer::begin [function] [call site] 06612
6 boost::python::list_indexing_suite::append [function] [call site] 06613
6 static_cast<int> [function] [call site] 06614
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06615
6 boost::python::list_indexing_suite::append [function] [call site] 06616
6 std::list::emplace_back [function] [call site] 06617
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06618
6 std::list::sort [function] [call site] 06619
6 std::list::begin [function] [call site] 06620
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06621
6 CHECK_INVARIANT [function] [call site] 06622
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06623
6 std::list::begin [function] [call site] 06624
6 std::list::end [function] [call site] 06625
6 RDKit::FMCS::push_back [function] [call site] 06626
6 rdcast<int> [function] [call site] 06627
6 JSMolList::insert [function] [call site] 06628
7 std::min [function] [call site] 06629
7 JSMolList::size [function] [call site] 06630
7 emplace [function] [call site] 06631
7 begin [function] [call site] 06632
7 RDDataManip::PyObjectManager::get [function] [call site] 06633
7 RDKit::ROMol::ROMol [function] [call site] 06634
7 JSMolList::size [function] [call site] 06635
6 boost::python::list_indexing_suite::append [function] [call site] 06636
7 push_back [function] [call site] 06637
6 DemoContainer::begin [function] [call site] 06638
6 boost::python::list_indexing_suite::append [function] [call site] 06639
6 size [function] [call site] 06640
5 size [function] [call site] 06641
5 hasProp [function] [call site] 06642
5 JSMolList::insert [function] [call site] 06643
5 DemoContainer::begin [function] [call site] 06644
6 DemoContainer::begin [function] [call site] 06645
5 size [function] [call site] 06646
5 JSMolList::insert [function] [call site] 06647
5 DemoContainer::begin [function] [call site] 06648
5 size [function] [call site] 06649
5 setProp [function] [call site] 06650
5 RDKit::Chirality::getChiralPermutation [function] [call site] 06651
6 PRECONDITION [function] [call site] 06652
6 PRECONDITION [function] [call site] 06653
6 Atom*::hasOwningMol [function] [call site] 06654
6 RDKit::RDProps::getPropIfPresent [function] [call site] 06655
6 Atom*::getChiralTag [function] [call site] 06656
6 size [function] [call site] 06657
6 size [function] [call site] 06658
6 size [function] [call site] 06659
6 Atom*::getOwningMol [function] [call site] 06660
6 Atom*::getOwningMol [function] [call site] 06661
6 getIdx [function] [call site] 06662
6 std::iota [function] [call site] 06663
6 std::vector::begin [function] [call site] 06664
6 std::vector::end [function] [call site] 06665
6 size [function] [call site] 06666
6 size [function] [call site] 06667
6 std::vector::insert [function] [call site] 06668
6 std::vector::end [function] [call site] 06669
6 size [function] [call site] 06670
6 CHECK_INVARIANT [function] [call site] 06671
6 size [function] [call site] 06672
6 size [function] [call site] 06673
6 swap [function] [call site] 06674
6 size [function] [call site] 06675
6 size [function] [call site] 06676
6 std::find [function] [call site] 06677
6 std::vector::begin [function] [call site] 06678
6 std::vector::end [function] [call site] 06679
6 TEST_ASSERT [function] [call site] 06680
6 std::vector::end [function] [call site] 06681
6 swap_func [function] [call site] 06682
6 std::vector::begin [function] [call site] 06683
6 swap [function] [call site] 06684
4 std::unique_ptr::get [function] [call site] 06685
4 std::unique_ptr::hasAtomBookmark [function] [call site] 06686
4 std::unique_ptr::clearAtomBookmark [function] [call site] 06687
4 BOOST_LOG [function] [call site] 06688
4 what [function] [call site] 06689
4 std::unique_ptr::release [function] [call site] 06690
4 SmilesParseOps::CleanupAfterParseError [function] [call site] 06691
5 PRECONDITION [function] [call site] 06692
5 RWMol*::getBondBookmarks [function] [call site] 06693
3 RDKit::v2::SmilesParse::handleCXPartAndName [function] [call site] 06694
4 std::string::empty [function] [call site] 06695
4 std::string::cbegin [function] [call site] 06696
4 SmilesParseOps::parseCXExtensions [function] [call site] 06697
5 std::string::begin [function] [call site] 06698
5 SmilesParseOps::parseCXExtensions [function] [call site] 06699
4 RDKit::RDProps::setProp [function] [call site] 06700
5 RDKit::RDProps::getPropIfPresent [function] [call site] 06701
5 std::find [function] [call site] 06702
5 DemoContainer::begin [function] [call site] 06703
5 boost::python::list_indexing_suite::append [function] [call site] 06704
5 boost::python::list_indexing_suite::append [function] [call site] 06705
5 RDKit::FMCS::push_back [function] [call site] 06706
5 setVal [function] [call site] 06707
5 setVal [function] [call site] 06708
4 std::string [function] [call site] 06709
4 std::string::cbegin [function] [call site] 06710
4 std::string::cend [function] [call site] 06711
4 RDKit::SmilesParseException [function] [call site] 06712
4 std::string::end [function] [call site] 06713
4 std::string::cend [function] [call site] 06714
4 boost::trim_copy [function] [call site] 06715
3 RDDataManip::PyObjectManager::get [function] [call site] 06716
3 auto::getNumConformers [function] [call site] 06717
3 auto::getNumConformers [function] [call site] 06718
3 auto::getConformer [function] [call site] 06719
3 auto*::is3D [function] [call site] 06720
3 RDKit::RDProps::hasProp [function] [call site] 06721
4 hasVal [function] [call site] 06722
3 RDKit::RDProps::clearProp [function] [call site] 06723
4 RDKit::RDProps::getPropIfPresent [function] [call site] 06724
4 std::find [function] [call site] 06725
4 DemoContainer::begin [function] [call site] 06726
4 boost::python::list_indexing_suite::append [function] [call site] 06727
4 boost::python::list_indexing_suite::append [function] [call site] 06728
4 RDKit::FMCS::erase [function] [call site] 06729
4 setVal [function] [call site] 06730
4 clearVal [function] [call site] 06731
3 RDKit::MolOps::assignChiralTypesFromBondDirs [function] [call site] 06732
4 ROMol::getNumConformers [function] [call site] 06733
4 ROMol::getConformer [function] [call site] 06734
4 RDKit::ROMol::getNumAtoms [function] [call site] 06735
4 count_wedged_bonds [function] [call site] 06736
4 getBondDir [function] [call site] 06737
4 getBeginAtom [function] [call site] 06738
4 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06739
4 Atom*::setChiralTag [function] [call site] 06740
4 set [function] [call site] 06741
4 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06742
4 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06743
4 Atom*::getChiralTag [function] [call site] 06744
4 RDKit::ROMol::needsUpdatePropertyCache [function] [call site] 06745
4 RDKit::ROMol::updatePropertyCache [function] [call site] 06746
4 RDKit::Chirality::atomChiralTypeFromBondDirPseudo3D [function] [call site] 06747
5 PRECONDITION [function] [call site] 06748
5 PRECONDITION [function] [call site] 06749
5 RDKit::Atropisomers::getBondDir [function] [call site] 06750
5 PRECONDITION [function] [call site] 06751
5 RDKit::Bond::getBeginAtom [function] [call site] 06752
5 PRECONDITION [function] [call site] 06753
5 RDKit::Atom::getDegree [function] [call site] 06754
5 RDKit::Bond::getEndAtom [function] [call site] 06755
5 Conformer*::getAtomPos [function] [call site] 06756
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06757
5 Conformer*::getAtomPos [function] [call site] 06758
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06759
5 length [function] [call site] 06760
5 is_regular_h [function] [call site] 06761
5 ROMol::atomBonds [function] [call site] 06762
5 getOtherAtom [function] [call site] 06763
5 Conformer*::getAtomPos [function] [call site] 06764
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06765
5 getBeginAtomIdx [function] [call site] 06766
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06767
5 getBondDir [function] [call site] 06768
5 getBondDir [function] [call site] 06769
5 getBondDir [function] [call site] 06770
5 lengthSq [function] [call site] 06771
5 BOOST_LOG [function] [call site] 06772
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06773
5 getBondType [function] [call site] 06774
5 std::vector::push_back [function] [call site] 06775
5 auto::directionVector [function] [call site] 06776
5 is_regular_h [function] [call site] 06777
5 RDKit::FMCS::push_back [function] [call site] 06778
5 getIdx [function] [call site] 06779
5 CHECK_INVARIANT [function] [call site] 06780
5 RDKit::ROMol::getNumBonds [function] [call site] 06781
5 size [function] [call site] 06782
5 lengthSq [function] [call site] 06783
5 BOOST_LOG [function] [call site] 06784
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06785
5 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 06786
5 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 06787
5 swap [function] [call site] 06788
5 crossProduct [function] [call site] 06789
5 crossProduct [function] [call site] 06790
5 fabs [function] [call site] 06791
5 fabs [function] [call site] 06792
5 fabs [function] [call site] 06793
5 fabs [function] [call site] 06794
5 crossProduct [function] [call site] 06795
5 crossProduct [function] [call site] 06796
5 dotProduct [function] [call site] 06797
5 dotProduct [function] [call site] 06798
5 needsSwap [function] [call site] 06799
5 swap [function] [call site] 06800
5 crossProduct [function] [call site] 06801
5 dotProduct [function] [call site] 06802
5 std::make_tuple [function] [call site] 06803
5 std::sort [function] [call site] 06804
5 std::vector::rbegin [function] [call site] 06805
5 std::vector::rend [function] [call site] 06806
5 std::get<2> [function] [call site] 06807
5 crossProduct [function] [call site] 06808
5 fabs [function] [call site] 06809
5 dotProduct [function] [call site] 06810
5 BOOST_LOG [function] [call site] 06811
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06812
5 fabs [function] [call site] 06813
5 crossProduct [function] [call site] 06814
5 crossProduct [function] [call site] 06815
5 fabs [function] [call site] 06816
5 crossProduct [function] [call site] 06817
5 crossProduct [function] [call site] 06818
5 BOOST_LOG [function] [call site] 06819
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06820
5 auto::crossProduct [function] [call site] 06821
5 auto::lengthSq [function] [call site] 06822
5 auto::crossProduct [function] [call site] 06823
5 auto::lengthSq [function] [call site] 06824
5 fabs [function] [call site] 06825
5 RDNumeric::Vector::dotProduct [function] [call site] 06826
6 PRECONDITION [function] [call site] 06827
6 size [function] [call site] 06828
6 RDKit::DiscreteValueVect::getData [function] [call site] 06829
7 get [function] [call site] 06830
6 get [function] [call site] 06831
5 dotProduct [function] [call site] 06832
5 auto::crossProduct [function] [call site] 06833
5 dotProduct [function] [call site] 06834
5 RDNumeric::Vector::dotProduct [function] [call site] 06835
5 fabs [function] [call site] 06836
5 fabs [function] [call site] 06837
5 BOOST_LOG [function] [call site] 06838
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06839
5 fabs [function] [call site] 06840
5 fabs [function] [call site] 06841
5 fabs [function] [call site] 06842
5 BOOST_LOG [function] [call site] 06843
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06844
4 set [function] [call site] 06845
4 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06846
4 Atom*::setChiralTag [function] [call site] 06847
4 RDKit::Atom::getDegree [function] [call site] 06848
4 Atom*::getNumExplicitHs [function] [call site] 06849
4 RDKit::Atom::getNumImplicitHs [function] [call site] 06850
5 PRECONDITION [function] [call site] 06851
5 RDKit::Atom::getValence [function] [call site] 06852
4 Atom*::setNumExplicitHs [function] [call site] 06853
4 RDKit::ROMol::updatePropertyCache [function] [call site] 06854
3 RDKit::FPBReader::getId [function] [call site] 06855
3 RDKit::ROMol::updatePropertyCache [function] [call site] 06856
4 atoms [function] [call site] 06857
4 RDKit::ROMol::updatePropertyCache [function] [call site] 06858
4 bonds [function] [call site] 06859
4 RDKit::ROMol::updatePropertyCache [function] [call site] 06860
3 RDKit::MolOps::assignChiralTypesFrom3D [function] [call site] 06861
4 ROMol::getNumConformers [function] [call site] 06862
4 ROMol::getConformer [function] [call site] 06863
4 Conformer::is3D [function] [call site] 06864
4 RDKit::RDProps::hasProp [function] [call site] 06865
4 RDKit::RDProps::clearProp [function] [call site] 06866
4 RDKit::Chirality::getAllowNontetrahedralChirality [function] [call site] 06867
5 getValFromEnvironment [function] [call site] 06868
4 resize [function] [call site] 06869
4 RDKit::ROMol::getNumAtoms [function] [call site] 06870
4 count_wedged_bonds [function] [call site] 06871
4 getBondDir [function] [call site] 06872
4 getBeginAtom [function] [call site] 06873
4 RDKit::make_query_atoms [function] [call site] 06874
4 getChiralTag [function] [call site] 06875
4 getIdx [function] [call site] 06876
4 RDKit::make_query_atoms [function] [call site] 06877
4 getChiralTag [function] [call site] 06878
4 setChiralTag [function] [call site] 06879
4 RDKit::Chirality::detail::getAtomNonzeroDegree [function] [call site] 06880
4 getTotalNumHs [function] [call site] 06881
4 RDKit::MolOps::assignNontetrahedralChiralTypeFrom3D [function] [call site] 06882
5 RDKit::CIPLabeler::Node::getAtomicNum [function] [call site] 06883
5 ROMol::atomBonds [function] [call site] 06884
5 RDKit::MolOps::isWigglyBond [function] [call site] 06885
6 Bond*::getBeginAtomIdx [function] [call site] 06886
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06887
6 RDKit::SubstanceGroup::getBondType [function] [call site] 06888
6 RDKit::Atropisomers::getBondDir [function] [call site] 06889
6 RDKit::RDProps::getPropIfPresent [function] [call site] 06890
7 getValIfPresent [function] [call site] 06891
5 Conformer::getAtomPos [function] [call site] 06892
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 06893
5 Eigen::internal::tuple_impl::tie [function] [call site] 06894
5 RDKit::ROMol::getAtomNeighbors [function] [call site] 06895
5 Conformer::getAtomPos [function] [call site] 06896
5 RDGeom::Point3D::directionVector [function] [call site] 06897
5 memset [function] [call site] 06898
5 dotProduct [function] [call site] 06899
5 Atom*::setChiralTag [function] [call site] 06900
5 RDKit::RDProps::setProp [function] [call site] 06901
5 angleTo [function] [call site] 06902
5 VOLTEST [function] [call site] 06903
5 VOLTEST [function] [call site] 06904
5 angleTo [function] [call site] 06905
5 VOLTEST [function] [call site] 06906
5 VOLTEST [function] [call site] 06907
5 angleTo [function] [call site] 06908
5 VOLTEST [function] [call site] 06909
5 VOLTEST [function] [call site] 06910
5 angleTo [function] [call site] 06911
5 VOLTEST [function] [call site] 06912
5 VOLTEST [function] [call site] 06913
5 angleTo [function] [call site] 06914
5 VOLTEST [function] [call site] 06915
5 VOLTEST [function] [call site] 06916
5 angleTo [function] [call site] 06917
5 VOLTEST [function] [call site] 06918
5 VOLTEST [function] [call site] 06919
5 Atom*::setChiralTag [function] [call site] 06920
5 RDKit::RDProps::setProp [function] [call site] 06921
5 Atom*::setChiralTag [function] [call site] 06922
5 VOLTEST [function] [call site] 06923
5 VOLTEST [function] [call site] 06924
5 VOLTEST [function] [call site] 06925
5 VOLTEST [function] [call site] 06926
5 VOLTEST [function] [call site] 06927
5 VOLTEST [function] [call site] 06928
5 VOLTEST [function] [call site] 06929
5 VOLTEST [function] [call site] 06930
5 VOLTEST [function] [call site] 06931
5 VOLTEST [function] [call site] 06932
5 RDKit::RDProps::setProp [function] [call site] 06933
5 Atom*::setChiralTag [function] [call site] 06934
5 RDKit::RDProps::setProp [function] [call site] 06935
5 Atom*::setChiralTag [function] [call site] 06936
5 RDKit::MolOps::OctahedralPermFrom3D [function] [call site] 06937
6 VOLTEST [function] [call site] 06938
6 VOLTEST [function] [call site] 06939
6 VOLTEST [function] [call site] 06940
6 VOLTEST [function] [call site] 06941
6 VOLTEST [function] [call site] 06942
6 VOLTEST [function] [call site] 06943
6 VOLTEST [function] [call site] 06944
6 VOLTEST [function] [call site] 06945
6 VOLTEST [function] [call site] 06946
6 VOLTEST [function] [call site] 06947
6 VOLTEST [function] [call site] 06948
6 VOLTEST [function] [call site] 06949
6 VOLTEST [function] [call site] 06950
6 VOLTEST [function] [call site] 06951
6 VOLTEST [function] [call site] 06952
5 RDKit::RDProps::setProp [function] [call site] 06953
5 Atom*::setChiralTag [function] [call site] 06954
5 RDKit::MolOps::OctahedralPermFrom3D [function] [call site] 06955
5 RDKit::RDProps::setProp [function] [call site] 06956
4 getIdx [function] [call site] 06957
4 setProp [function] [call site] 06958
4 Conformer::getAtomPos [function] [call site] 06959
4 getIdx [function] [call site] 06960
4 ROMol::atomBonds [function] [call site] 06961
4 RDKit::MolOps::isWigglyBond [function] [call site] 06962
4 RDKit::Chirality::detail::bondAffectsAtomChirality [function] [call site] 06963
4 Conformer::getAtomPos [function] [call site] 06964
4 getOtherAtomIdx [function] [call site] 06965
4 getIdx [function] [call site] 06966
4 setChiralTag [function] [call site] 06967
4 setChiralTag [function] [call site] 06968
4 RDNumeric::Vector::dotProduct [function] [call site] 06969
4 auto::crossProduct [function] [call site] 06970
4 setChiralTag [function] [call site] 06971
4 setChiralTag [function] [call site] 06972
4 setChiralTag [function] [call site] 06973
4 setChiralTag [function] [call site] 06974
4 getIdx [function] [call site] 06975
4 setProp [function] [call site] 06976
3 getId [function] [call site] 06977
3 RDKit::Atropisomers::detectAtropisomerChirality [function] [call site] 06978
4 PRECONDITION [function] [call site] 06979
4 Conformer*::getOwningMol [function] [call site] 06980
4 count_wedged_bonds [function] [call site] 06981
4 canHaveDirection [function] [call site] 06982
4 RDKit::Atropisomers::getBondDir [function] [call site] 06983
4 RDKit::Atropisomers::getBondDir [function] [call site] 06984
4 ROMol::atomBonds [function] [call site] 06985
4 getBeginAtom [function] [call site] 06986
4 std::set::insert [function] [call site] 06987
4 getBeginAtom [function] [call site] 06988
4 getBeginAtom [function] [call site] 06989
4 getEndAtom [function] [call site] 06990
4 getEndAtom [function] [call site] 06991
4 getBondType [function] [call site] 06992
4 getStereo [function] [call site] 06993
4 getBeginAtom [function] [call site] 06994
4 getEndAtom [function] [call site] 06995
4 getBeginAtom [function] [call site] 06996
4 getEndAtom [function] [call site] 06997
4 RDKit::Atropisomers::DetectAtropisomerChiralityOneBond [function] [call site] 06998
5 PRECONDITION [function] [call site] 06999
5 RDKit::Atropisomers::getAtropisomerAtomsAndBonds [function] [call site] 07000
6 PRECONDITION [function] [call site] 07001
6 RDKit::Bond::getBeginAtom [function] [call site] 07002
6 RDKit::Bond::getEndAtom [function] [call site] 07003
6 ROMol::atomBonds [function] [call site] 07004
6 RDKit::FMCS::push_back [function] [call site] 07005
7 RDKit::FMCS::push_back [function] [call site] 07006
7 back [function] [call site] 07007
6 size [function] [call site] 07008
6 size [function] [call site] 07009
6 getOtherAtom [function] [call site] 07010
6 getOtherAtom [function] [call site] 07011
6 swap [function] [call site] 07012
5 RDKit::Atropisomers::getBondDir [function] [call site] 07013
5 RDKit::Atropisomers::getBondDir [function] [call site] 07014
5 RDKit::Atropisomers::getBondDir [function] [call site] 07015
5 BOOST_LOG [function] [call site] 07016
5 Bond*::getBeginAtomIdx [function] [call site] 07017
5 Bond*::getEndAtomIdx [function] [call site] 07018
5 Bond*::setStereo [function] [call site] 07019
5 Bond*::setStereo [function] [call site] 07020
5 RDKit::Atropisomers::getBondFrameOfReference [function] [call site] 07021
6 PRECONDITION [function] [call site] 07022
6 Conformer*::getAtomPos [function] [call site] 07023
6 RDKit::Bond::getEndAtom [function] [call site] 07024
6 Conformer*::getAtomPos [function] [call site] 07025
6 RDKit::Bond::getBeginAtom [function] [call site] 07026
6 RDKit::FPBReader::length [function] [call site] 07027
7 PRECONDITION [function] [call site] 07028
7 PRECONDITION [function] [call site] 07029
6 RDNumeric::Vector::normalize [function] [call site] 07030
7 RDNumeric::Vector::normL2 [function] [call site] 07031
7 std::runtime_error [function] [call site] 07032
6 Conformer*::is3D [function] [call site] 07033
6 RDGeom::Point3D [function] [call site] 07034
6 RDNumeric::Vector::normalize [function] [call site] 07035
6 RDGeom::Point3D [function] [call site] 07036
6 RDGeom::Point3D [function] [call site] 07037
6 RDGeom::Point3D [function] [call site] 07038
6 RDGeom::Point3D::crossProduct [function] [call site] 07039
6 RDGeom::Point3D::crossProduct [function] [call site] 07040
6 RDNumeric::Vector::normalize [function] [call site] 07041
6 RDNumeric::Vector::normalize [function] [call site] 07042
5 BOOST_LOG [function] [call site] 07043
5 Bond*::getBeginAtomIdx [function] [call site] 07044
5 Bond*::getEndAtomIdx [function] [call site] 07045
5 Conformer*::is3D [function] [call site] 07046
5 RDKit::Atropisomers::getBondDir [function] [call site] 07047
5 RDKit::Atropisomers::getAtropIsomerEndVect [function] [call site] 07048
6 PRECONDITION [function] [call site] 07049
6 size [function] [call site] 07050
6 size [function] [call site] 07051
6 PRECONDITION [function] [call site] 07052
6 PRECONDITION [function] [call site] 07053
6 size [function] [call site] 07054
6 Conformer*::getAtomPos [function] [call site] 07055
6 getOtherAtom [function] [call site] 07056
6 Conformer*::getAtomPos [function] [call site] 07057
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 07058
6 RDGeom::Point3D [function] [call site] 07059
6 RDNumeric::Vector::dotProduct [function] [call site] 07060
7 PRECONDITION [function] [call site] 07061
7 size [function] [call site] 07062
7 RDKit::DiscreteValueVect::getData [function] [call site] 07063
7 get [function] [call site] 07064
6 RDNumeric::Vector::dotProduct [function] [call site] 07065
6 size [function] [call site] 07066
6 Conformer*::getAtomPos [function] [call site] 07067
6 getOtherAtom [function] [call site] 07068
6 Conformer*::getAtomPos [function] [call site] 07069
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 07070
6 RDGeom::Point3D [function] [call site] 07071
6 RDNumeric::Vector::dotProduct [function] [call site] 07072
6 RDNumeric::Vector::dotProduct [function] [call site] 07073
6 RDKit::FPBReader::length [function] [call site] 07074
6 RDNumeric::Vector::dotProduct [function] [call site] 07075
6 BOOST_LOG [function] [call site] 07076
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 07077
6 RDKit::FPBReader::length [function] [call site] 07078
6 BOOST_LOG [function] [call site] 07079
6 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 07080
6 RDNumeric::Vector::normalize [function] [call site] 07081
5 fabs [function] [call site] 07082
5 fabs [function] [call site] 07083
5 Conformer*::getAtomPos [function] [call site] 07084
5 getOtherAtom [function] [call site] 07085
5 Conformer*::getAtomPos [function] [call site] 07086
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 07087
5 RDGeom::Point3D [function] [call site] 07088
5 RDNumeric::Vector::dotProduct [function] [call site] 07089
5 RDNumeric::Vector::dotProduct [function] [call site] 07090
5 size [function] [call site] 07091
5 Conformer*::getAtomPos [function] [call site] 07092
5 getOtherAtom [function] [call site] 07093
5 Conformer*::getAtomPos [function] [call site] 07094
5 RDKit::Chirality::WedgeInfoBase::getIdx [function] [call site] 07095
5 RDGeom::Point3D [function] [call site] 07096
5 RDNumeric::Vector::dotProduct [function] [call site] 07097
5 RDNumeric::Vector::dotProduct [function] [call site] 07098
5 length [function] [call site] 07099
5 dotProduct [function] [call site] 07100
5 BOOST_LOG [function] [call site] 07101
5 Bond*::getBeginAtomIdx [function] [call site] 07102
5 Bond*::getEndAtomIdx [function] [call site] 07103
5 length [function] [call site] 07104
5 BOOST_LOG [function] [call site] 07105
5 Bond*::getBeginAtomIdx [function] [call site] 07106
5 Bond*::getEndAtomIdx [function] [call site] 07107
5 crossProduct [function] [call site] 07108
5 Bond*::setStereo [function] [call site] 07109
5 Bond*::setStereo [function] [call site] 07110
5 BOOST_LOG [function] [call site] 07111
5 Bond*::getBeginAtomIdx [function] [call site] 07112
5 Bond*::getEndAtomIdx [function] [call site] 07113
3 RDKit::Atropisomers::detectAtropisomerChirality [function] [call site] 07114
3 RDKit::Atropisomers::detectAtropisomerChirality [function] [call site] 07115
3 RDKit::MolOps::removeHs [function] [call site] 07116
3 RDKit::MolOps::sanitizeMol [function] [call site] 07117
3 RDKit::RDProps::hasProp [function] [call site] 07118
3 RDKit::MolOps::clearSingleBondDirFlags [function] [call site] 07119
4 count_wedged_bonds [function] [call site] 07120
4 getBondType [function] [call site] 07121
4 getBondDir [function] [call site] 07122
4 setProp [function] [call site] 07123
4 getBondDir [function] [call site] 07124
4 getBondDir [function] [call site] 07125
4 setBondDir [function] [call site] 07126
3 RDKit::MolOps::setDoubleBondNeighborDirections [function] [call site] 07127
4 RDKit::ROMol::getNumBonds [function] [call site] 07128
4 RDKit::ROMol::getNumBonds [function] [call site] 07129
4 RDKit::ROMol::getNumBonds [function] [call site] 07130
4 RDKit::ROMol::getNumBonds [function] [call site] 07131
4 ROMol::getRingInfo [function] [call site] 07132
4 RDKit::MolOps::symmetrizeSSSR [function] [call site] 07133
4 count_wedged_bonds [function] [call site] 07134
4 isBondCandidateForStereo [function] [call site] 07135
4 getBeginAtom [function] [call site] 07136
4 getEndAtom [function] [call site] 07137
4 ROMol::atomBonds [function] [call site] 07138
4 getBondType [function] [call site] 07139
4 getBondType [function] [call site] 07140
4 getIdx [function] [call site] 07141
4 getBondDir [function] [call site] 07142
4 getBeginAtom [function] [call site] 07143
4 getPropIfPresent [function] [call site] 07144
4 getIdx [function] [call site] 07145
4 getIdx [function] [call site] 07146
4 getIdx [function] [call site] 07147
4 push_back [function] [call site] 07148
4 getIdx [function] [call site] 07149
4 std::find [function] [call site] 07150
4 getIdx [function] [call site] 07151
4 begin [function] [call site] 07152
4 getIdx [function] [call site] 07153
4 end [function] [call site] 07154
4 getIdx [function] [call site] 07155
4 getIdx [function] [call site] 07156
4 end [function] [call site] 07157
4 getIdx [function] [call site] 07158
4 push_back [function] [call site] 07159
4 getIdx [function] [call site] 07160
4 std::vector::push_back [function] [call site] 07161
4 size [function] [call site] 07162
4 ROMol::getRingInfo [function] [call site] 07163
4 getIdx [function] [call site] 07164
4 std::vector::push_back [function] [call site] 07165
4 std::make_pair [function] [call site] 07166
4 std::sort [function] [call site] 07167
4 std::vector::begin [function] [call site] 07168
4 std::vector::end [function] [call site] 07169
4 std::vector::rbegin [function] [call site] 07170
4 std::vector::rend [function] [call site] 07171
4 updateDoubleBondNeighbors [function] [call site] 07172
3 RDKit::RDProps::clearProp [function] [call site] 07173
3 RDKit::MolOps::assignStereochemistry [function] [call site] 07174
3 RDKit::MolOps::clearSingleBondDirFlags [function] [call site] 07175
3 RDKit::RDProps::hasProp [function] [call site] 07176
3 RDKit::RDProps::clearProp [function] [call site] 07177
3 RDKit::MolOps::fastFindRings [function] [call site] 07178
3 RDKit::QueryOps::completeMolQueries [function] [call site] 07179
4 PRECONDITION [function] [call site] 07180
4 RDKit::make_query_atoms [function] [call site] 07181
4 hasQuery [function] [call site] 07182
4 RDKit::QueryOps::completeQueryAndChildren [function] [call site] 07183
5 PRECONDITION [function] [call site] 07184
5 PRECONDITION [function] [call site] 07185
5 dynamic_cast<ATOM_EQUALS_QUERY [call site] 07186
5 static_cast<unsigned [call site] 07187
5 RDKit::SparseIntVect::getVal [function] [call site] 07188
5 RDKit::SparseIntVect::setVal [function] [call site] 07189
5 Atom::QUERYATOM_QUERY*::beginChildren [function] [call site] 07190
5 Atom::QUERYATOM_QUERY*::endChildren [function] [call site] 07191
5 RDKit::QueryOps::completeQueryAndChildren [function] [call site] 07192
5 RDDataManip::PyObjectManager::get [function] [call site] 07193
4 getQuery [function] [call site] 07194
3 RDDataManip::PyObjectManager::get [function] [call site] 07195
3 SmilesParseOps::CleanupAfterParsing [function] [call site] 07196
4 PRECONDITION [function] [call site] 07197
4 RDKit::make_query_atoms [function] [call site] 07198
4 clearProp [function] [call site] 07199
4 clearProp [function] [call site] 07200
4 getAtomicNum [function] [call site] 07201
4 getPropIfPresent [function] [call site] 07202
4 setProp [function] [call site] 07203
4 setProp [function] [call site] 07204
4 count_wedged_bonds [function] [call site] 07205
4 clearProp [function] [call site] 07206
4 clearProp [function] [call site] 07207
4 RDKit::getSubstanceGroups [function] [call site] 07208
4 clearProp [function] [call site] 07209
4 RDKit::Chirality::getAllowNontetrahedralChirality [function] [call site] 07210
4 RDKit::make_query_atoms [function] [call site] 07211
4 hasProp [function] [call site] 07212
4 clearProp [function] [call site] 07213
4 getChiralTag [function] [call site] 07214
4 setChiralTag [function] [call site] 07215
4 BOOST_LOG [function] [call site] 07216
3 RDDataManip::PyObjectManager::get [function] [call site] 07217
3 empty [function] [call site] 07218
3 RDKit::RDProps::setProp [function] [call site] 07219
4 RDKit::RDProps::getPropIfPresent [function] [call site] 07220
4 std::find [function] [call site] 07221
4 DemoContainer::begin [function] [call site] 07222
4 boost::python::list_indexing_suite::append [function] [call site] 07223
4 boost::python::list_indexing_suite::append [function] [call site] 07224
4 RDKit::FMCS::push_back [function] [call site] 07225
4 setVal [function] [call site] 07226
4 setVal [function] [call site] 07227