The following nodes represent call sites where fuzz blockers occur.
| Amount of callsites blocked | Calltree index | Parent function | Callsite | Largest blocked function |
|---|---|---|---|---|
| 6373 | 0 | EP | call site: {node_id} | InchiToMol |
LLVMFuzzerTestOneInput
[function]
[call site]
00000
FuzzedDataProvider::ConsumeRemainingBytesAsString
[function]
[call site]
00001
FuzzedDataProvider::ConsumeBytesAsString
[function]
[call site]
00002
std::min
[function]
[call site]
00003
FuzzedDataProvider::Advance
[function]
[call site]
00004
abort
[function]
[call site]
00005
RDKit::ROMol::ROMol
[function]
[call site]
00006
RDKit::ROMol::initMol
[function]
[call site]
00007
reset
[function]
[call site]
00008
WorkWithRingInfo
[function]
[call site]
00009
SmilesToMol
[function]
[call site]
00010
ROMol*::getRingInfo
[function]
[call site]
00011
TEST_ASSERT
[function]
[call site]
00012
RDKit::RingInfo::numRings
[function]
[call site]
00013
PRECONDITION
[function]
[call site]
00014
PRECONDITION
[function]
[call site]
00015
size
[function]
[call site]
00016
size
[function]
[call site]
00017
rdcast<unsigned
[call site]
00018
size
[function]
[call site]
00019
TEST_ASSERT
[function]
[call site]
00020
RDKit::RingInfo::numAtomRings
[function]
[call site]
00021
PRECONDITION
[function]
[call site]
00022
size
[function]
[call site]
00023
rdcast<unsigned
[call site]
00024
size
[function]
[call site]
00025
TEST_ASSERT
[function]
[call site]
00026
RDKit::RingInfo::numAtomRings
[function]
[call site]
00027
TEST_ASSERT
[function]
[call site]
00028
RDKit::RingInfo::numAtomRings
[function]
[call site]
00029
TEST_ASSERT
[function]
[call site]
00030
RDKit::RingInfo::numBondRings
[function]
[call site]
00031
PRECONDITION
[function]
[call site]
00032
size
[function]
[call site]
00033
rdcast<unsigned
[call site]
00034
size
[function]
[call site]
00035
TEST_ASSERT
[function]
[call site]
00036
RDKit::RingInfo::numBondRings
[function]
[call site]
00037
TEST_ASSERT
[function]
[call site]
00038
RDKit::RingInfo::isAtomInRingOfSize
[function]
[call site]
00039
PRECONDITION
[function]
[call site]
00040
size
[function]
[call site]
00041
std::find_if
[function]
[call site]
00042
begin
[function]
[call site]
00043
end
[function]
[call site]
00044
at
[function]
[call site]
00045
end
[function]
[call site]
00046
TEST_ASSERT
[function]
[call site]
00047
RDKit::RingInfo::isAtomInRingOfSize
[function]
[call site]
00048
TEST_ASSERT
[function]
[call site]
00049
RDKit::RingInfo::isAtomInRingOfSize
[function]
[call site]
00050
TEST_ASSERT
[function]
[call site]
00051
RDKit::RingInfo::isAtomInRingOfSize
[function]
[call site]
00052
TEST_ASSERT
[function]
[call site]
00053
RDKit::RingInfo::isBondInRingOfSize
[function]
[call site]
00054
PRECONDITION
[function]
[call site]
00055
size
[function]
[call site]
00056
std::find_if
[function]
[call site]
00057
begin
[function]
[call site]
00058
end
[function]
[call site]
00059
at
[function]
[call site]
00060
end
[function]
[call site]
00061
TEST_ASSERT
[function]
[call site]
00062
RDKit::RingInfo::isBondInRingOfSize
[function]
[call site]
00063
atomRings
[function]
[call site]
00064
atomRings
[function]
[call site]
00065
boost::python::list_indexing_suite::append
[function]
[call site]
00066
push_back
[function]
[call site]
00067
BCUT2D_tuple
[function]
[call site]
00068
len
[function]
[call site]
00069
std::vector::push_back
[function]
[call site]
00070
boost::python::extract<double>
[function]
[call site]
00071
RDKit::Descriptors::BCUT2D
[function]
[call site]
00072
std::vector<double>::empty
[function]
[call site]
00073
std::pair<double,
[call site]
00074
size
[function]
[call site]
00075
Eigen::internal::matrix_function_partition_eigenvalues
[function]
[call site]
00076
Eigen::internal::rows
[function]
[call site]
00077
Index
[function]
[call site]
00078
Eigen::internal::size
[function]
[call site]
00079
Eigen::internal::value
[function]
[call site]
00080
internal::random<SrcScalar>
[function]
[call site]
00081
Eigen::internal::matrix_function_find_cluster
[function]
[call site]
00082
begin
[function]
[call site]
00083
end
[function]
[call site]
00084
Eigen::internal::find
[function]
[call site]
00085
eigen_assert
[function]
[call site]
00086
DemoContainer::begin
[function]
[call site]
00087
DemoContainer::begin
[function]
[call site]
00088
DemoContainer::begin
[function]
[call site]
00089
boost::python::list_indexing_suite::append
[function]
[call site]
00090
push_back
[function]
[call site]
00091
boost::python::list_indexing_suite::append
[function]
[call site]
00092
end
[function]
[call site]
00093
end
[function]
[call site]
00094
RDKit::FMCS::push_back
[function]
[call site]
00095
RDKit::FMCS::push_back
[function]
[call site]
00096
RDKit::FMCS::push_back
[function]
[call site]
00097
back
[function]
[call site]
00098
back
[function]
[call site]
00099
push_back
[function]
[call site]
00100
end
[function]
[call site]
00101
Eigen::internal::rows
[function]
[call site]
00102
abs
[function]
[call site]
00103
abs
[function]
[call site]
00104
eivals
[function]
[call site]
00105
eivals
[function]
[call site]
00106
RealScalar
[function]
[call site]
00107
Eigen::internal::find
[function]
[call site]
00108
DemoContainer::begin
[function]
[call site]
00109
DemoContainer::begin
[function]
[call site]
00110
boost::python::list_indexing_suite::append
[function]
[call site]
00111
push_back
[function]
[call site]
00112
boost::python::list_indexing_suite::append
[function]
[call site]
00113
Eigen::internal::matrix_function_find_cluster
[function]
[call site]
00114
end
[function]
[call site]
00115
RDKit::FMCS::push_back
[function]
[call site]
00116
RDKit::FMCS::push_back
[function]
[call site]
00117
back
[function]
[call site]
00118
JSMolList::insert
[function]
[call site]
00119
std::min
[function]
[call site]
00120
JSMolList::size
[function]
[call site]
00121
JSMolList::size
[function]
[call site]
00122
emplace
[function]
[call site]
00123
begin
[function]
[call site]
00124
RDDataManip::PyObjectManager::get
[function]
[call site]
00125
RDKit::ROMol::ROMol
[function]
[call site]
00126
RDKit::ROMol::initMol
[function]
[call site]
00127
RDKit::MolPickler::molFromPickle
[function]
[call site]
00128
PRECONDITION
[function]
[call site]
00129
ROMol*::clearAllAtomBookmarks
[function]
[call site]
00130
ROMol*::clearAllBondBookmarks
[function]
[call site]
00131
streamRead
[function]
[call site]
00132
MolPicklerException
[function]
[call site]
00133
streamRead
[function]
[call site]
00134
static_cast<Tags>
[function]
[call site]
00135
MolPicklerException
[function]
[call site]
00136
streamRead
[function]
[call site]
00137
streamRead
[function]
[call site]
00138
streamRead
[function]
[call site]
00139
BOOST_LOG
[function]
[call site]
00140
MolPicklerException
[function]
[call site]
00141
RDKit::MolPickler::_depickleV1
[function]
[call site]
00142
PRECONDITION
[function]
[call site]
00143
PrepareConformer
[function]
[call site]
00144
Align3D::setUseCutOff
[function]
[call site]
00145
extractFeatures
[function]
[call site]
00146
RDKit::RDProps::getPropIfPresent
[function]
[call site]
00147
getValIfPresent
[function]
[call site]
00148
std::getline
[function]
[call site]
00149
resize
[function]
[call site]
00150
rows
[function]
[call site]
00151
value
[function]
[call site]
00152
cols
[function]
[call site]
00153
value
[function]
[call site]
00154
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00155
rj::Document::FindMember
[function]
[call site]
00156
std::string::c_str
[function]
[call site]
00157
rj::Document::MemberEnd
[function]
[call site]
00158
auto::value::IsArray
[function]
[call site]
00159
auto::value::GetArray
[function]
[call site]
00160
IsInt
[function]
[call site]
00161
std::vector<int>::push_back
[function]
[call site]
00162
GetInt
[function]
[call site]
00163
VERIFY
[function]
[call site]
00164
rows
[function]
[call site]
00165
value
[function]
[call site]
00166
MatrixReplacement::cols
[function]
[call site]
00167
MatrixReplacement::cols
[function]
[call site]
00168
MatrixReplacement::cols
[function]
[call site]
00169
matrix
[function]
[call site]
00170
Eigen::Map<Eigen::Matrix<T,
[call site]
00171
Eigen::OuterStride<>
[function]
[call site]
00172
VERIFY
[function]
[call site]
00173
rows
[function]
[call site]
00174
value
[function]
[call site]
00175
MatrixReplacement::cols
[function]
[call site]
00176
MatrixReplacement::cols
[function]
[call site]
00177
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00178
rj::Document::FindMember
[function]
[call site]
00179
std::string::c_str
[function]
[call site]
00180
rj::Document::MemberEnd
[function]
[call site]
00181
auto::value::IsArray
[function]
[call site]
00182
auto::value::GetArray
[function]
[call site]
00183
IsInt
[function]
[call site]
00184
std::vector<int>::push_back
[function]
[call site]
00185
GetInt
[function]
[call site]
00186
VERIFY
[function]
[call site]
00187
size
[function]
[call site]
00188
matrix
[function]
[call site]
00189
Eigen::Map<Eigen::Matrix<T,
[call site]
00190
Eigen::OuterStride<>
[function]
[call site]
00191
VERIFY
[function]
[call site]
00192
size
[function]
[call site]
00193
stoul
[function]
[call site]
00194
size
[function]
[call site]
00195
ValueErrorException
[function]
[call site]
00196
std::getline
[function]
[call site]
00197
resize
[function]
[call site]
00198
rows
[function]
[call site]
00199
cols
[function]
[call site]
00200
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00201
VERIFY
[function]
[call site]
00202
rows
[function]
[call site]
00203
MatrixReplacement::cols
[function]
[call site]
00204
matrix
[function]
[call site]
00205
VERIFY
[function]
[call site]
00206
rows
[function]
[call site]
00207
MatrixReplacement::cols
[function]
[call site]
00208
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00209
VERIFY
[function]
[call site]
00210
size
[function]
[call site]
00211
matrix
[function]
[call site]
00212
VERIFY
[function]
[call site]
00213
size
[function]
[call site]
00214
stoul
[function]
[call site]
00215
size
[function]
[call site]
00216
stoul
[function]
[call site]
00217
std::map::find
[function]
[call site]
00218
std::map::end
[function]
[call site]
00219
ValueErrorException
[function]
[call site]
00220
size
[function]
[call site]
00221
ValueErrorException
[function]
[call site]
00222
size
[function]
[call site]
00223
ValueErrorException
[function]
[call site]
00224
DEBUG_MSG
[function]
[call site]
00225
size
[function]
[call site]
00226
getPh4Patterns
[function]
[call site]
00227
std::unique_ptr::reset
[function]
[call site]
00228
std::vector<std::vector<const
[call site]
00229
pattern_flyweight
[function]
[call site]
00230
CHECK_INVARIANT
[function]
[call site]
00231
std::vector::push_back
[function]
[call site]
00232
std::unique_ptr::push_back
[function]
[call site]
00233
std::move
[function]
[call site]
00234
std::unique_ptr::get
[function]
[call site]
00235
std::vector::clear
[function]
[call site]
00236
SubstructMatch
[function]
[call site]
00237
std::vector::push_back
[function]
[call site]
00238
std::vector::emplace_back
[function]
[call site]
00239
ROMol::getConformer
[function]
[call site]
00240
auto::is3D
[function]
[call site]
00241
ValueErrorException
[function]
[call site]
00242
resize
[function]
[call site]
00243
rows
[function]
[call site]
00244
cols
[function]
[call site]
00245
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00246
VERIFY
[function]
[call site]
00247
rows
[function]
[call site]
00248
MatrixReplacement::cols
[function]
[call site]
00249
matrix
[function]
[call site]
00250
VERIFY
[function]
[call site]
00251
rows
[function]
[call site]
00252
MatrixReplacement::cols
[function]
[call site]
00253
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00254
VERIFY
[function]
[call site]
00255
size
[function]
[call site]
00256
matrix
[function]
[call site]
00257
VERIFY
[function]
[call site]
00258
size
[function]
[call site]
00259
extractAtomRadii
[function]
[call site]
00260
atomInSubset
[function]
[call site]
00261
RDPickers::empty
[function]
[call site]
00262
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
00263
clear
[function]
[call site]
00264
size
[function]
[call site]
00265
std::runtime_error
[function]
[call site]
00266
IndexErrorException
[function]
[call site]
00267
std::runtime_error
[function]
[call site]
00268
_idx
[function]
[call site]
00269
_msg
[function]
[call site]
00270
std::to_string
[function]
[call site]
00271
c_str
[function]
[call site]
00272
std::runtime_error
[function]
[call site]
00273
static_cast<unsigned
[call site]
00274
std::min
[function]
[call site]
00275
static_cast<int>
[function]
[call site]
00276
size
[function]
[call site]
00277
std::max
[function]
[call site]
00278
static_cast<int>
[function]
[call site]
00279
ceil
[function]
[call site]
00280
static_cast<double>
[function]
[call site]
00281
size
[function]
[call site]
00282
size
[function]
[call site]
00283
push_back
[function]
[call site]
00284
get
[function]
[call site]
00285
begin
[function]
[call site]
00286
std::advance
[function]
[call site]
00287
back
[function]
[call site]
00288
back
[function]
[call site]
00289
set
[function]
[call site]
00290
begin
[function]
[call site]
00291
std::advance
[function]
[call site]
00292
std::stable_sort
[function]
[call site]
00293
begin
[function]
[call site]
00294
end
[function]
[call site]
00295
at
[function]
[call site]
00296
RDKit::FMCS::MaximumCommonSubgraph::init
[function]
[call site]
00297
at
[function]
[call site]
00298
clear
[function]
[call site]
00299
clear
[function]
[call site]
00300
clear
[function]
[call site]
00301
clear
[function]
[call site]
00302
clear
[function]
[call site]
00303
clear
[function]
[call site]
00304
getNumAtoms
[function]
[call site]
00305
resize
[function]
[call site]
00306
rows
[function]
[call site]
00307
cols
[function]
[call site]
00308
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00309
VERIFY
[function]
[call site]
00310
rows
[function]
[call site]
00311
MatrixReplacement::cols
[function]
[call site]
00312
matrix
[function]
[call site]
00313
VERIFY
[function]
[call site]
00314
rows
[function]
[call site]
00315
MatrixReplacement::cols
[function]
[call site]
00316
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00317
VERIFY
[function]
[call site]
00318
size
[function]
[call site]
00319
matrix
[function]
[call site]
00320
VERIFY
[function]
[call site]
00321
size
[function]
[call site]
00322
set
[function]
[call site]
00323
begin
[function]
[call site]
00324
std::advance
[function]
[call site]
00325
AtomTyper
[function]
[call site]
00326
getNumBonds
[function]
[call site]
00327
resize
[function]
[call site]
00328
set
[function]
[call site]
00329
BondTyper
[function]
[call site]
00330
getNumAtoms
[function]
[call site]
00331
resize
[function]
[call site]
00332
getAtomWithIdx
[function]
[call site]
00333
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00334
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00335
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00336
RDKit::Atom::getTotalValence
[function]
[call site]
00337
RDKit::Atom::getValence
[function]
[call site]
00338
PRECONDITION
[function]
[call site]
00339
PRECONDITION
[function]
[call site]
00340
RDKit::Atom::getValence
[function]
[call site]
00341
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00342
auto::getIsotope
[function]
[call site]
00343
RDKit::Atom::getTotalValence
[function]
[call site]
00344
AtomTyper
[function]
[call site]
00345
at
[function]
[call site]
00346
std::vector::emplace_back
[function]
[call site]
00347
std::vector::clear
[function]
[call site]
00348
getNumBonds
[function]
[call site]
00349
resize
[function]
[call site]
00350
getBondWithIdx
[function]
[call site]
00351
getRingInfo
[function]
[call site]
00352
RDKit::SubstanceGroup::getBondType
[function]
[call site]
00353
PRECONDITION
[function]
[call site]
00354
std::find
[function]
[call site]
00355
begin
[function]
[call site]
00356
end
[function]
[call site]
00357
end
[function]
[call site]
00358
getBondWithIdx
[function]
[call site]
00359
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00360
SubstanceGroupException
[function]
[call site]
00361
std::ostringstream::str
[function]
[call site]
00362
RDKit::SubstanceGroup::getBondType
[function]
[call site]
00363
BondTyper
[function]
[call site]
00364
at
[function]
[call site]
00365
std::vector::emplace_back
[function]
[call site]
00366
resize
[function]
[call site]
00367
size
[function]
[call site]
00368
begin
[function]
[call site]
00369
end
[function]
[call site]
00370
at
[function]
[call site]
00371
atoms
[function]
[call site]
00372
RDKit::ROMol::addAtom
[function]
[call site]
00373
PRECONDITION
[function]
[call site]
00374
PRECONDITION
[function]
[call site]
00375
Atom*::hasOwningMol
[function]
[call site]
00376
Atom*::getOwningMol
[function]
[call site]
00377
RDKit::QueryBond::copy
[function]
[call site]
00378
RDKit::QueryBond::QueryBond
[function]
[call site]
00379
makeBondOrderEqualsQuery
[function]
[call site]
00380
makeBondNullQuery
[function]
[call site]
00381
RDKit::Conformer::setOwningMol
[function]
[call site]
00382
PRECONDITION
[function]
[call site]
00383
boost::add_vertex
[function]
[call site]
00384
Atom*::setIdx
[function]
[call site]
00385
replaceAtomBookmark
[function]
[call site]
00386
setAtomPos
[function]
[call site]
00387
RDGeom::Point3D
[function]
[call site]
00388
RDKit::Snapshot::getPoint3D
[function]
[call site]
00389
PRECONDITION
[function]
[call site]
00390
PRECONDITION
[function]
[call site]
00391
PRECONDITION
[function]
[call site]
00392
dimension
[function]
[call site]
00393
PRECONDITION
[function]
[call site]
00394
numPoints
[function]
[call site]
00395
URANGE_CHECK
[function]
[call site]
00396
numPoints
[function]
[call site]
00397
RDGeom::Point3D
[function]
[call site]
00398
dimension
[function]
[call site]
00399
ValueErrorException
[function]
[call site]
00400
ValueErrorException
[function]
[call site]
00401
std::runtime_error
[function]
[call site]
00402
sqrt
[function]
[call site]
00403
sqrt
[function]
[call site]
00404
sqrt
[function]
[call site]
00405
acos
[function]
[call site]
00406
acos
[function]
[call site]
00407
RDNumeric::Vector::normalize
[function]
[call site]
00408
RDNumeric::Vector::normL2
[function]
[call site]
00409
sqrt
[function]
[call site]
00410
RDNumeric::Vector::normL2Sq
[function]
[call site]
00411
get
[function]
[call site]
00412
std::runtime_error
[function]
[call site]
00413
POSTCONDITION
[function]
[call site]
00414
rdcast<unsigned
[call site]
00415
getIdx
[function]
[call site]
00416
at
[function]
[call site]
00417
bonds
[function]
[call site]
00418
getBeginAtomIdx
[function]
[call site]
00419
getEndAtomIdx
[function]
[call site]
00420
RDKit::ROMol::addBond
[function]
[call site]
00421
PRECONDITION
[function]
[call site]
00422
PRECONDITION
[function]
[call site]
00423
Bond*::hasOwningMol
[function]
[call site]
00424
Bond*::getOwningMol
[function]
[call site]
00425
URANGE_CHECK
[function]
[call site]
00426
Bond*::getBeginAtomIdx
[function]
[call site]
00427
RDKit::ROMol::getNumAtoms
[function]
[call site]
00428
atoms
[function]
[call site]
00429
getTotalNumHs
[function]
[call site]
00430
URANGE_CHECK
[function]
[call site]
00431
Bond*::getEndAtomIdx
[function]
[call site]
00432
RDKit::ROMol::getNumAtoms
[function]
[call site]
00433
PRECONDITION
[function]
[call site]
00434
Bond*::getBeginAtomIdx
[function]
[call site]
00435
Bond*::getEndAtomIdx
[function]
[call site]
00436
PRECONDITION
[function]
[call site]
00437
RDKit::Chirality::detail::pickBondToWedge
[function]
[call site]
00438
ROMol::getRingInfo
[function]
[call site]
00439
RDKit::MolOps::findSSSR
[function]
[call site]
00440
RDKit::MolOps::findSSSR
[function]
[call site]
00441
RDKit::MolOps::findSSSR
[function]
[call site]
00442
ROMol::atomBonds
[function]
[call site]
00443
getBondType
[function]
[call site]
00444
std::map<int,
[call site]
00445
std::map<int,
[call site]
00446
getOtherAtom
[function]
[call site]
00447
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00448
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00449
std::vector::emplace_back
[function]
[call site]
00450
ROMol::getRingInfo
[function]
[call site]
00451
ROMol::getRingInfo
[function]
[call site]
00452
RDKit::RDProps::hasProp
[function]
[call site]
00453
hasVal
[function]
[call site]
00454
std::vector::emplace_back
[function]
[call site]
00455
std::vector::empty
[function]
[call site]
00456
std::min_element
[function]
[call site]
00457
std::vector::begin
[function]
[call site]
00458
std::vector::end
[function]
[call site]
00459
Bond*::getBeginAtomIdx
[function]
[call site]
00460
Bond*::getEndAtomIdx
[function]
[call site]
00461
RDKit::QueryBond::copy
[function]
[call site]
00462
RDKit::QueryBond::QueryBond
[function]
[call site]
00463
RDKit::Conformer::setOwningMol
[function]
[call site]
00464
PRECONDITION
[function]
[call site]
00465
CHECK_INVARIANT
[function]
[call site]
00466
Bond*::setIdx
[function]
[call site]
00467
getIdx
[function]
[call site]
00468
resize
[function]
[call site]
00469
rows
[function]
[call site]
00470
cols
[function]
[call site]
00471
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00472
VERIFY
[function]
[call site]
00473
rows
[function]
[call site]
00474
MatrixReplacement::cols
[function]
[call site]
00475
matrix
[function]
[call site]
00476
VERIFY
[function]
[call site]
00477
rows
[function]
[call site]
00478
MatrixReplacement::cols
[function]
[call site]
00479
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00480
VERIFY
[function]
[call site]
00481
size
[function]
[call site]
00482
matrix
[function]
[call site]
00483
VERIFY
[function]
[call site]
00484
size
[function]
[call site]
00485
set
[function]
[call site]
00486
begin
[function]
[call site]
00487
std::advance
[function]
[call site]
00488
AtomTyper
[function]
[call site]
00489
at
[function]
[call site]
00490
getNumBonds
[function]
[call site]
00491
at
[function]
[call site]
00492
getNumBonds
[function]
[call site]
00493
resize
[function]
[call site]
00494
rows
[function]
[call site]
00495
cols
[function]
[call site]
00496
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00497
VERIFY
[function]
[call site]
00498
rows
[function]
[call site]
00499
MatrixReplacement::cols
[function]
[call site]
00500
matrix
[function]
[call site]
00501
VERIFY
[function]
[call site]
00502
rows
[function]
[call site]
00503
MatrixReplacement::cols
[function]
[call site]
00504
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00505
VERIFY
[function]
[call site]
00506
size
[function]
[call site]
00507
matrix
[function]
[call site]
00508
VERIFY
[function]
[call site]
00509
size
[function]
[call site]
00510
set
[function]
[call site]
00511
begin
[function]
[call site]
00512
std::advance
[function]
[call site]
00513
BondTyper
[function]
[call site]
00514
at
[function]
[call site]
00515
empty
[function]
[call site]
00516
RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds
[function]
[call site]
00517
getNumBonds
[function]
[call site]
00518
clear
[function]
[call site]
00519
RDPickers::empty
[function]
[call site]
00520
static_cast<const
[call site]
00521
SmartsToMol
[function]
[call site]
00522
SubstructMatch
[function]
[call site]
00523
Seed::setStoreAllDegenerateMCS
[function]
[call site]
00524
resize
[function]
[call site]
00525
rows
[function]
[call site]
00526
cols
[function]
[call site]
00527
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00528
VERIFY
[function]
[call site]
00529
rows
[function]
[call site]
00530
MatrixReplacement::cols
[function]
[call site]
00531
matrix
[function]
[call site]
00532
VERIFY
[function]
[call site]
00533
rows
[function]
[call site]
00534
MatrixReplacement::cols
[function]
[call site]
00535
RDKit::MinimalLib::parse_int_array
[function]
[call site]
00536
VERIFY
[function]
[call site]
00537
size
[function]
[call site]
00538
matrix
[function]
[call site]
00539
VERIFY
[function]
[call site]
00540
size
[function]
[call site]
00541
size
[function]
[call site]
00542
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00543
RDKit::FMCS::push_back
[function]
[call site]
00544
RDKit::FMCS::push_back
[function]
[call site]
00545
back
[function]
[call site]
00546
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00547
RDKit::FMCS::push_back
[function]
[call site]
00548
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00549
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00550
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00551
getAtomWithIdx
[function]
[call site]
00552
std::unique_ptr::getAtomWithIdx
[function]
[call site]
00553
boost::make_iterator_range
[function]
[call site]
00554
std::unique_ptr::getAtomBonds
[function]
[call site]
00555
getBondBetweenAtoms
[function]
[call site]
00556
CHECK_INVARIANT
[function]
[call site]
00557
test
[function]
[call site]
00558
atEnd
[function]
[call site]
00559
next
[function]
[call site]
00560
entryAt
[function]
[call site]
00561
RDKit::RDProps::getProp
[function]
[call site]
00562
getVal
[function]
[call site]
00563
fabs
[function]
[call site]
00564
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00565
RDKit::FMCS::Seed::addBond
[function]
[call site]
00566
CHECK_INVARIANT
[function]
[call site]
00567
test
[function]
[call site]
00568
atEnd
[function]
[call site]
00569
next
[function]
[call site]
00570
RDKit::RDProps::getProp
[function]
[call site]
00571
fabs
[function]
[call site]
00572
set
[function]
[call site]
00573
RDKit::FMCS::push_back
[function]
[call site]
00574
RDKit::FMCS::push_back
[function]
[call site]
00575
back
[function]
[call site]
00576
RDKit::FMCS::Seed::addBond
[function]
[call site]
00577
CHECK_INVARIANT
[function]
[call site]
00578
test
[function]
[call site]
00579
set
[function]
[call site]
00580
RDKit::FMCS::push_back
[function]
[call site]
00581
RDKit::FMCS::Seed::addBond
[function]
[call site]
00582
RDKit::FMCS::Seed::addBond
[function]
[call site]
00583
getNumBonds
[function]
[call site]
00584
RDKit::FMCS::Seed::addBond
[function]
[call site]
00585
getNumBonds
[function]
[call site]
00586
set
[function]
[call site]
00587
begin
[function]
[call site]
00588
std::advance
[function]
[call site]
00589
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00590
RDKit::FMCS::Seed::computeRemainingSize
[function]
[call site]
00591
RDKit::ROMol::getNumAtoms
[function]
[call site]
00592
atoms
[function]
[call site]
00593
getTotalNumHs
[function]
[call site]
00594
std::for_each
[function]
[call site]
00595
DemoContainer::begin
[function]
[call site]
00596
DemoContainer::begin
[function]
[call site]
00597
boost::python::list_indexing_suite::append
[function]
[call site]
00598
push_back
[function]
[call site]
00599
set
[function]
[call site]
00600
getIdx
[function]
[call site]
00601
getNumAtoms
[function]
[call site]
00602
wrap_freefeat
[function]
[call site]
00603
RDKit::wrap
[function]
[call site]
00604
python::enum_<FreeSASA::SASAOpts::Algorithm>
[function]
[call site]
00605
python::enum_<FreeSASA::SASAOpts::Classifier>
[function]
[call site]
00606
python::enum_<FreeSASA::SASAOpts::Classes>
[function]
[call site]
00607
python::class_<FreeSASA::SASAOpts>
[function]
[call site]
00608
std::string::c_str
[function]
[call site]
00609
python::init<>
[function]
[call site]
00610
ChemicalFeatures::getinitargs
[function]
[call site]
00611
ChemicalFeatures::FreeChemicalFeature::toString
[function]
[call site]
00612
streamWrite
[function]
[call site]
00613
streamWrite
[function]
[call site]
00614
static_cast<uint32_t>
[function]
[call site]
00615
size
[function]
[call site]
00616
streamWrite
[function]
[call site]
00617
write
[function]
[call site]
00618
PyGILStateHolder::PyGILStateHolder
[function]
[call site]
00619
PyGILState_Ensure
[function]
[call site]
00620
PySys_WriteStderr
[function]
[call site]
00621
c_str
[function]
[call site]
00622
clear
[function]
[call site]
00623
c_str
[function]
[call site]
00624
static_cast<uint32_t>
[function]
[call site]
00625
size
[function]
[call site]
00626
streamWrite
[function]
[call site]
00627
write
[function]
[call site]
00628
c_str
[function]
[call site]
00629
streamWrite
[function]
[call site]
00630
streamWrite
[function]
[call site]
00631
streamWrite
[function]
[call site]
00632
std::stringstream::str
[function]
[call site]
00633
python::object
[function]
[call site]
00634
python::handle<>
[function]
[call site]
00635
PyBytes_FromStringAndSize
[function]
[call site]
00636
std::string::c_str
[function]
[call site]
00637
std::string::length
[function]
[call site]
00638
Eigen::internal::tuple_impl::make_tuple
[function]
[call site]
00639
std::forward<Args>
[function]
[call site]
00640
python::init<FreeSASA::SASAOpts::Algorithm,
[call site]
00641
FreeSASA::SASAOpts::Classifier>
[function]
[call site]
00642
ChemicalFeatures::getinitargs
[function]
[call site]
00643
python::init<FreeSASA::SASAOpts::Algorithm,
[call site]
00644
FreeSASA::SASAOpts::Classifier,
[call site]
00645
ChemicalFeatures::getinitargs
[function]
[call site]
00646
python::def
[function]
[call site]
00647
check_arg
[function]
[call site]
00648
VERIFY_IS_EQUAL
[function]
[call site]
00649
Eigen::numext::abs
[function]
[call site]
00650
::fabsf
[function]
[call site]
00651
T
[function]
[call site]
00652
T
[function]
[call site]
00653
VERIFY_IS_EQUAL
[function]
[call site]
00654
Eigen::numext::abs
[function]
[call site]
00655
T
[function]
[call site]
00656
T
[function]
[call site]
00657
internal::random<T>
[function]
[call site]
00658
Eigen::numext::arg
[function]
[call site]
00659
EIGEN_MATHFUNC_IMPL
[function]
[call site]
00660
Eigen::numext::run
[function]
[call site]
00661
Eigen::numext::bit_cast
[function]
[call site]
00662
EIGEN_STATIC_ASSERT
[function]
[call site]
00663
EIGEN_USING_STD
[function]
[call site]
00664
memcpy
[function]
[call site]
00665
Eigen::memcpy
[function]
[call site]
00666
Eigen::memcpy
[function]
[call site]
00667
Eigen::memcpy
[function]
[call site]
00668
static_cast<int>
[function]
[call site]
00669
Schedule
[function]
[call site]
00670
Eigen::memcpy
[function]
[call site]
00671
Eigen::numext::mini
[function]
[call site]
00672
EIGEN_USING_STD
[function]
[call site]
00673
Eigen::Barrier::Notify
[function]
[call site]
00674
eigen_plain_assert
[function]
[call site]
00675
eigen_plain_assert
[function]
[call site]
00676
notify_all
[function]
[call site]
00677
Eigen::memcpy
[function]
[call site]
00678
Eigen::Barrier::Wait
[function]
[call site]
00679
wait
[function]
[call site]
00680
static_cast<void*>
[function]
[call site]
00681
static_cast<const
[call site]
00682
Eigen::numext::bit_cast
[function]
[call site]
00683
VERIFY_IS_APPROX
[function]
[call site]
00684
std::arg
[function]
[call site]
00685
check_arg
[function]
[call site]
00686
FreeSASA::SASAOpts
[function]
[call site]
00687
FreeSASA::SASAOpts
[function]
[call site]
00688
std::string::c_str
[function]
[call site]
00689
python::def
[function]
[call site]
00690
check_arg
[function]
[call site]
00691
check_arg
[function]
[call site]
00692
check_arg
[function]
[call site]
00693
check_arg
[function]
[call site]
00694
python::object
[function]
[call site]
00695
check_arg
[function]
[call site]
00696
FreeSASA::SASAOpts
[function]
[call site]
00697
std::string::c_str
[function]
[call site]
00698
python::def
[function]
[call site]
00699
python::return_value_policy<python::manage_new_object>
[function]
[call site]
00700
python::def
[function]
[call site]
00701
python::return_value_policy<python::manage_new_object>
[function]
[call site]
00702
boost::make_iterator_range
[function]
[call site]
00703
RDKit::ROMol::getAtomBonds
[function]
[call site]
00704
PRECONDITION
[function]
[call site]
00705
PRECONDITION
[function]
[call site]
00706
Atom*::getOwningMol
[function]
[call site]
00707
boost::out_edges
[function]
[call site]
00708
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00709
test
[function]
[call site]
00710
atEnd
[function]
[call site]
00711
next
[function]
[call site]
00712
RDKit::RDProps::getProp
[function]
[call site]
00713
fabs
[function]
[call site]
00714
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00715
set
[function]
[call site]
00716
begin
[function]
[call site]
00717
std::advance
[function]
[call site]
00718
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00719
test
[function]
[call site]
00720
atEnd
[function]
[call site]
00721
next
[function]
[call site]
00722
RDKit::RDProps::getProp
[function]
[call site]
00723
fabs
[function]
[call site]
00724
set
[function]
[call site]
00725
std::vector::push_back
[function]
[call site]
00726
std::vector::empty
[function]
[call site]
00727
std::vector::pop_back
[function]
[call site]
00728
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
00729
URANGE_CHECK
[function]
[call site]
00730
RDKit::ROMol::getNumAtoms
[function]
[call site]
00731
boost::vertex
[function]
[call site]
00732
POSTCONDITION
[function]
[call site]
00733
boost::make_iterator_range
[function]
[call site]
00734
RDKit::ROMol::getAtomBonds
[function]
[call site]
00735
test
[function]
[call site]
00736
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00737
set
[function]
[call site]
00738
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00739
test
[function]
[call site]
00740
set
[function]
[call site]
00741
std::vector::push_back
[function]
[call site]
00742
RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend
[function]
[call site]
00743
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
00744
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
00745
size
[function]
[call site]
00746
RDKit::ROMol::getNumAtoms
[function]
[call site]
00747
atoms
[function]
[call site]
00748
getTotalNumHs
[function]
[call site]
00749
size
[function]
[call site]
00750
RDKit::ROMol::getNumBonds
[function]
[call site]
00751
atoms
[function]
[call site]
00752
getTotalNumHs
[function]
[call site]
00753
SubstructMatchCustomTable
[function]
[call site]
00754
RDKit::FMCS::MaximumCommonSubgraph::match
[function]
[call site]
00755
RDPickers::empty
[function]
[call site]
00756
wrap_freefeat
[function]
[call site]
00757
RDKit::wrap
[function]
[call site]
00758
RDKit::FMCS::MaximumCommonSubgraph::matchIncrementalFast
[function]
[call site]
00759
at
[function]
[call site]
00760
wrap_freefeat
[function]
[call site]
00761
RDPickers::empty
[function]
[call site]
00762
RDKit::ROMol::getNumBonds
[function]
[call site]
00763
wrap_freefeat
[function]
[call site]
00764
RDKit::wrap
[function]
[call site]
00765
wrap_freefeat
[function]
[call site]
00766
RDKit::wrap
[function]
[call site]
00767
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
00768
const_cast<Bond
[call site]
00769
static_cast<const
[call site]
00770
test
[function]
[call site]
00771
atEnd
[function]
[call site]
00772
next
[function]
[call site]
00773
RDKit::RDProps::getProp
[function]
[call site]
00774
fabs
[function]
[call site]
00775
wrap_freefeat
[function]
[call site]
00776
RDKit::wrap
[function]
[call site]
00777
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
00778
URANGE_CHECK
[function]
[call site]
00779
RDKit::ROMol::getNumAtoms
[function]
[call site]
00780
boost::vertex
[function]
[call site]
00781
POSTCONDITION
[function]
[call site]
00782
boost::make_iterator_range
[function]
[call site]
00783
RDKit::ROMol::getAtomBonds
[function]
[call site]
00784
PRECONDITION
[function]
[call site]
00785
PRECONDITION
[function]
[call site]
00786
Atom*::getOwningMol
[function]
[call site]
00787
boost::out_edges
[function]
[call site]
00788
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00789
test
[function]
[call site]
00790
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00791
Bond*::getBeginAtomIdx
[function]
[call site]
00792
Bond*::getEndAtomIdx
[function]
[call site]
00793
test
[function]
[call site]
00794
atEnd
[function]
[call site]
00795
next
[function]
[call site]
00796
RDKit::RDProps::getProp
[function]
[call site]
00797
fabs
[function]
[call site]
00798
wrap_freefeat
[function]
[call site]
00799
RDKit::wrap
[function]
[call site]
00800
wrap_freefeat
[function]
[call site]
00801
wrap_freefeat
[function]
[call site]
00802
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00803
set
[function]
[call site]
00804
begin
[function]
[call site]
00805
std::advance
[function]
[call site]
00806
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00807
set
[function]
[call site]
00808
begin
[function]
[call site]
00809
std::advance
[function]
[call site]
00810
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00811
RDKit::RDProps::clear
[function]
[call site]
00812
reset
[function]
[call site]
00813
RDKit::ROMol::getNumAtoms
[function]
[call site]
00814
RDKit::ROMol::getNumBonds
[function]
[call site]
00815
RDKit::RDProps::clear
[function]
[call site]
00816
std::vector::reserve
[function]
[call site]
00817
RDKit::ROMol::getNumAtoms
[function]
[call site]
00818
std::vector::reserve
[function]
[call site]
00819
RDKit::ROMol::getNumAtoms
[function]
[call site]
00820
atoms
[function]
[call site]
00821
getTotalNumHs
[function]
[call site]
00822
RDKit::ROMol::getNumAtoms
[function]
[call site]
00823
std::vector::push_back
[function]
[call site]
00824
std::vector::push_back
[function]
[call site]
00825
wrap_freefeat
[function]
[call site]
00826
FinalMatchChecker
[function]
[call site]
00827
std::vector::data
[function]
[call site]
00828
std::vector::data
[function]
[call site]
00829
RDKit::RDProps::clear
[function]
[call site]
00830
SubstructMatchCustomTable
[function]
[call site]
00831
RDPickers::empty
[function]
[call site]
00832
resize
[function]
[call site]
00833
size
[function]
[call site]
00834
RDKit::FMCS::MaximumCommonSubgraph::init
[function]
[call site]
00835
RDPickers::empty
[function]
[call site]
00836
clear
[function]
[call site]
00837
add
[function]
[call site]
00838
RDKit::ROMol::getNumBonds
[function]
[call site]
00839
add
[function]
[call site]
00840
add
[function]
[call site]
00841
RDKit::ROMol::getNumBonds
[function]
[call site]
00842
add
[function]
[call site]
00843
RDKit::ROMol::getNumBonds
[function]
[call site]
00844
empty
[function]
[call site]
00845
BOOST_LOG
[function]
[call site]
00846
empty
[function]
[call site]
00847
std::vector::reserve
[function]
[call site]
00848
getNumBonds
[function]
[call site]
00849
bonds
[function]
[call site]
00850
std::vector::emplace_back
[function]
[call site]
00851
Seed::setStoreAllDegenerateMCS
[function]
[call site]
00852
resize
[function]
[call site]
00853
size
[function]
[call site]
00854
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00855
RDKit::Bond::getBeginAtom
[function]
[call site]
00856
PRECONDITION
[function]
[call site]
00857
getAtomWithIdx
[function]
[call site]
00858
RDKit::FMCS::Seed::addAtom
[function]
[call site]
00859
RDKit::Bond::getEndAtom
[function]
[call site]
00860
PRECONDITION
[function]
[call site]
00861
getAtomWithIdx
[function]
[call site]
00862
RDKit::FMCS::Seed::addBond
[function]
[call site]
00863
set
[function]
[call site]
00864
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00865
RDKit::FMCS::Seed::computeRemainingSize
[function]
[call site]
00866
RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend
[function]
[call site]
00867
set
[function]
[call site]
00868
begin
[function]
[call site]
00869
std::advance
[function]
[call site]
00870
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00871
getNumAtoms
[function]
[call site]
00872
getAtomWithIdx
[function]
[call site]
00873
RDKit::ROMol::getNumAtoms
[function]
[call site]
00874
atoms
[function]
[call site]
00875
getTotalNumHs
[function]
[call site]
00876
wrap_freefeat
[function]
[call site]
00877
RDKit::wrap
[function]
[call site]
00878
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
00879
URANGE_CHECK
[function]
[call site]
00880
RDKit::ROMol::getNumAtoms
[function]
[call site]
00881
boost::vertex
[function]
[call site]
00882
POSTCONDITION
[function]
[call site]
00883
std::make_pair
[function]
[call site]
00884
ShouldAcceptMCS
[function]
[call site]
00885
getDegree
[function]
[call site]
00886
RDKit::Atom::getDegree
[function]
[call site]
00887
getOwningMol
[function]
[call site]
00888
getDegree
[function]
[call site]
00889
RDKit::Atom::getDegree
[function]
[call site]
00890
getFormalCharge
[function]
[call site]
00891
RDKit::MolOps::getFormalCharge
[function]
[call site]
00892
RDKit::ROMol::beginAtoms
[function]
[call site]
00893
AtomIterator
[function]
[call site]
00894
RDKit::ROMol::endAtoms
[function]
[call site]
00895
AtomIterator
[function]
[call site]
00896
RDKit::ROMol::getNumAtoms
[function]
[call site]
00897
RDKit::MolOps::getFormalCharge
[function]
[call site]
00898
RDKit::ROMol::beginAtoms
[function]
[call site]
00899
RDKit::ROMol::endAtoms
[function]
[call site]
00900
RDKit::MolOps::getFormalCharge
[function]
[call site]
00901
getFormalCharge
[function]
[call site]
00902
RDKit::MolOps::getFormalCharge
[function]
[call site]
00903
getAtomicNum
[function]
[call site]
00904
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00905
getAtomicNum
[function]
[call site]
00906
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
00907
getIdx
[function]
[call site]
00908
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00909
MolToSmiles
[function]
[call site]
00910
getNumAtoms
[function]
[call site]
00911
getNumBonds
[function]
[call site]
00912
empty
[function]
[call site]
00913
RDKit::FMCS::MaximumCommonSubgraph::growSeeds
[function]
[call site]
00914
empty
[function]
[call site]
00915
getMaxNumberBonds
[function]
[call site]
00916
begin
[function]
[call site]
00917
RDKit::FMCS::Seed::grow
[function]
[call site]
00918
canGrowBiggerThan
[function]
[call site]
00919
MaximumCommonSubgraph::getMaxNumberBonds
[function]
[call site]
00920
MaximumCommonSubgraph::getMaxNumberAtoms
[function]
[call site]
00921
MaximumCommonSubgraph::getQueryMolecule
[function]
[call site]
00922
RDKit::ROMol::getNumAtoms
[function]
[call site]
00923
atoms
[function]
[call site]
00924
getTotalNumHs
[function]
[call site]
00925
RDKit::FMCS::Seed::fillNewBonds
[function]
[call site]
00926
ROMol::getRingInfo
[function]
[call site]
00927
getNumAtoms
[function]
[call site]
00928
wrap_freefeat
[function]
[call site]
00929
boost::make_iterator_range
[function]
[call site]
00930
RDKit::ROMol::getAtomBonds
[function]
[call site]
00931
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00932
test
[function]
[call site]
00933
set
[function]
[call site]
00934
Eigen::EigenSolver::check_template_parameters
[function]
[call site]
00935
EIGEN_STATIC_ASSERT_NON_INTEGER
[function]
[call site]
00936
EIGEN_STATIC_ASSERT
[function]
[call site]
00937
RDKit::RingInfo::numBondRings
[function]
[call site]
00938
PRECONDITION
[function]
[call site]
00939
size
[function]
[call site]
00940
rdcast<unsigned
[call site]
00941
size
[function]
[call site]
00942
RDKit::FMCS::Seed::canAddAllNonFusedRingBondsConnectedToBond
[function]
[call site]
00943
Bond::getOwningMol
[function]
[call site]
00944
auto::getRingInfo
[function]
[call site]
00945
bondRings
[function]
[call site]
00946
bondRings
[function]
[call site]
00947
bondRings
[function]
[call site]
00948
boost::python::list_indexing_suite::append
[function]
[call site]
00949
BCUT2D_tuple
[function]
[call site]
00950
BCUT2D_tuple
[function]
[call site]
00951
boost::python::list_indexing_suite::append
[function]
[call site]
00952
BCUT2D_tuple
[function]
[call site]
00953
BCUT2D_tuple
[function]
[call site]
00954
bondMembers
[function]
[call site]
00955
BCUT2D_tuple
[function]
[call site]
00956
bondMembers
[function]
[call site]
00957
BCUT2D_tuple
[function]
[call site]
00958
bondMembers
[function]
[call site]
00959
RDKit::ROMol::getNumAtoms
[function]
[call site]
00960
Seed::createFromParent
[function]
[call site]
00961
RDKit::RingInfo::numBondRings
[function]
[call site]
00962
std::set::insert
[function]
[call site]
00963
test
[function]
[call site]
00964
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00965
set
[function]
[call site]
00966
auto::getBeginAtomIdx
[function]
[call site]
00967
set
[function]
[call site]
00968
auto::getEndAtomIdx
[function]
[call site]
00969
RDKit::FMCS::Seed::addNewBondFromAtom
[function]
[call site]
00970
RDKit::Bond::getOtherAtom
[function]
[call site]
00971
PRECONDITION
[function]
[call site]
00972
getAtomWithIdx
[function]
[call site]
00973
RDKit::Bond::getOtherAtomIdx
[function]
[call site]
00974
PRECONDITION
[function]
[call site]
00975
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00976
getNumAtoms
[function]
[call site]
00977
wrap_freefeat
[function]
[call site]
00978
emplace_back
[function]
[call site]
00979
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00980
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
00981
RDKit::ROMol::getBondWithIdx
[function]
[call site]
00982
const_cast<Bond
[call site]
00983
static_cast<const
[call site]
00984
test
[function]
[call site]
00985
auto::getBeginAtomIdx
[function]
[call site]
00986
RDKit::Bond::getBeginAtom
[function]
[call site]
00987
PRECONDITION
[function]
[call site]
00988
getAtomWithIdx
[function]
[call site]
00989
test
[function]
[call site]
00990
auto::getEndAtomIdx
[function]
[call site]
00991
RDKit::Bond::getEndAtom
[function]
[call site]
00992
PRECONDITION
[function]
[call site]
00993
getAtomWithIdx
[function]
[call site]
00994
std::set::erase
[function]
[call site]
00995
RDPickers::empty
[function]
[call site]
00996
RDKit::FMCS::Seed::addNewBondsToSeed
[function]
[call site]
00997
RDKit::ROMol::getNumAtoms
[function]
[call site]
00998
test
[function]
[call site]
00999
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01000
set
[function]
[call site]
01001
RDKit::ROMol::getBondWithIdx
[function]
[call site]
01002
const_cast<Bond
[call site]
01003
static_cast<const
[call site]
01004
RDKit::FMCS::Seed::addBond
[function]
[call site]
01005
size
[function]
[call site]
01006
CalcBitmapPopcount
[function]
[call site]
01007
PRECONDITION
[function]
[call site]
01008
static_cast<unsigned
[call site]
01009
BUILTIN_POPCOUNT_INSTR
[function]
[call site]
01010
Eigen::EigenSolver::check_template_parameters
[function]
[call site]
01011
EIGEN_STATIC_ASSERT_NON_INTEGER
[function]
[call site]
01012
EIGEN_STATIC_ASSERT
[function]
[call site]
01013
RDKit::FMCS::Seed::addNewBondFromAtom
[function]
[call site]
01014
RDKit::Bond::getOtherAtom
[function]
[call site]
01015
getNumAtoms
[function]
[call site]
01016
wrap_freefeat
[function]
[call site]
01017
emplace_back
[function]
[call site]
01018
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
01019
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
01020
empty
[function]
[call site]
01021
Seed::createFromParent
[function]
[call site]
01022
RDKit::FMCS::Seed::addNewBondsToSeed
[function]
[call site]
01023
RDKit::ROMol::getNumAtoms
[function]
[call site]
01024
test
[function]
[call site]
01025
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01026
set
[function]
[call site]
01027
RDKit::ROMol::getBondWithIdx
[function]
[call site]
01028
RDKit::FMCS::Seed::addBond
[function]
[call site]
01029
size
[function]
[call site]
01030
CalcBitmapPopcount
[function]
[call site]
01031
Seed::canGrowBiggerThan
[function]
[call site]
01032
MaximumCommonSubgraph::getMaxNumberBonds
[function]
[call site]
01033
MaximumCommonSubgraph::getMaxNumberAtoms
[function]
[call site]
01034
size
[function]
[call site]
01035
size
[function]
[call site]
01036
Seed::createFromParent
[function]
[call site]
01037
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01038
RDKit::ROMol::getBondWithIdx
[function]
[call site]
01039
RDKit::FMCS::Seed::addBond
[function]
[call site]
01040
RDKit::FMCS::Seed::computeRemainingSize
[function]
[call site]
01041
Seed::canGrowBiggerThan
[function]
[call site]
01042
MaximumCommonSubgraph::getMaxNumberBonds
[function]
[call site]
01043
MaximumCommonSubgraph::getMaxNumberAtoms
[function]
[call site]
01044
empty
[function]
[call site]
01045
RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend
[function]
[call site]
01046
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
01047
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
01048
size
[function]
[call site]
01049
RDKit::ROMol::getNumAtoms
[function]
[call site]
01050
size
[function]
[call site]
01051
RDKit::ROMol::getNumBonds
[function]
[call site]
01052
SubstructMatchCustomTable
[function]
[call site]
01053
RDKit::FMCS::MaximumCommonSubgraph::match
[function]
[call site]
01054
add
[function]
[call site]
01055
RDKit::ROMol::getNumBonds
[function]
[call site]
01056
add
[function]
[call site]
01057
add
[function]
[call site]
01058
RDKit::ROMol::getNumBonds
[function]
[call site]
01059
add
[function]
[call site]
01060
std::vector::reserve
[function]
[call site]
01061
size
[function]
[call site]
01062
std::vector::swap
[function]
[call site]
01063
push_back
[function]
[call site]
01064
size
[function]
[call site]
01065
size
[function]
[call site]
01066
std::runtime_error
[function]
[call site]
01067
RDKit::FMCS::Composition2N::compute2N
[function]
[call site]
01068
size
[function]
[call site]
01069
RDKit::FMCS::Composition2N::generateNext
[function]
[call site]
01070
RDKit::FMCS::Composition2N::is2Power
[function]
[call site]
01071
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01072
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01073
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01074
std::vector::begin
[function]
[call site]
01075
std::vector::end
[function]
[call site]
01076
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01077
Seed::createFromParent
[function]
[call site]
01078
RDKit::ControlCHandler::reset
[function]
[call site]
01079
std::signal
[function]
[call site]
01080
front
[function]
[call site]
01081
RDKit::FMCS::Composition2N::isSet
[function]
[call site]
01082
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01083
test
[function]
[call site]
01084
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01085
set
[function]
[call site]
01086
RDKit::ROMol::getBondWithIdx
[function]
[call site]
01087
RDKit::FMCS::Seed::addBond
[function]
[call site]
01088
RDKit::FMCS::Seed::computeRemainingSize
[function]
[call site]
01089
Seed::canGrowBiggerThan
[function]
[call site]
01090
MaximumCommonSubgraph::getMaxNumberBonds
[function]
[call site]
01091
MaximumCommonSubgraph::getMaxNumberAtoms
[function]
[call site]
01092
std::vector::push_back
[function]
[call site]
01093
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01094
RDKit::FMCS::Composition2N::getBitSet
[function]
[call site]
01095
front
[function]
[call site]
01096
RDKit::ROMol::getNumAtoms
[function]
[call site]
01097
getMaxNumberAtoms
[function]
[call site]
01098
RDKit::ROMol::getNumAtoms
[function]
[call site]
01099
getMaxNumberAtoms
[function]
[call site]
01100
RDKit::ROMol::getNumBonds
[function]
[call site]
01101
getMaxNumberBonds
[function]
[call site]
01102
RDKit::ROMol::getNumBonds
[function]
[call site]
01103
getMaxNumberBonds
[function]
[call site]
01104
RDKit::ROMol::getNumBonds
[function]
[call site]
01105
getMaxNumberBonds
[function]
[call site]
01106
RDKit::ROMol::getNumAtoms
[function]
[call site]
01107
getMaxNumberAtoms
[function]
[call site]
01108
checkIfRingsAreClosed
[function]
[call site]
01109
checkIfShouldAcceptMCS
[function]
[call site]
01110
nanoClock
[function]
[call site]
01111
gettimeofday
[function]
[call site]
01112
GetSystemTimeAsFileTime
[function]
[call site]
01113
_tzset
[function]
[call site]
01114
size
[function]
[call site]
01115
size
[function]
[call site]
01116
size
[function]
[call site]
01117
printf
[function]
[call site]
01118
RDKit::FMCS::front
[function]
[call site]
01119
RDKit::FMCS::front
[function]
[call site]
01120
RDKit::FMCS::front
[function]
[call site]
01121
clear
[function]
[call site]
01122
size
[function]
[call site]
01123
transform
[function]
[call site]
01124
EIGEN_ASM_COMMENT
[function]
[call site]
01125
EIGEN_ASM_COMMENT
[function]
[call site]
01126
DemoContainer::begin
[function]
[call site]
01127
DemoContainer::begin
[function]
[call site]
01128
boost::python::list_indexing_suite::append
[function]
[call site]
01129
push_back
[function]
[call site]
01130
std::vector::begin
[function]
[call site]
01131
getIdx
[function]
[call site]
01132
std::sort
[function]
[call site]
01133
std::vector::begin
[function]
[call site]
01134
std::vector::end
[function]
[call site]
01135
erase
[function]
[call site]
01136
getMaxNumberAtoms
[function]
[call site]
01137
getMaxNumberBonds
[function]
[call site]
01138
ProgressCallback
[function]
[call site]
01139
getMaxNumberBonds
[function]
[call site]
01140
MCS
[function]
[call site]
01141
RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds
[function]
[call site]
01142
front
[function]
[call site]
01143
getMaxNumberBonds
[function]
[call site]
01144
size
[function]
[call site]
01145
queryIsBondInRing
[function]
[call site]
01146
RDKit::FMCS::front
[function]
[call site]
01147
RDKit::FMCS::front
[function]
[call site]
01148
checkIfShouldAcceptMCS
[function]
[call site]
01149
std::vector<const
[call site]
01150
RDKit::FMCS::MaximumCommonSubgraph::createSeedFromMCS
[function]
[call site]
01151
Seed::setStoreAllDegenerateMCS
[function]
[call site]
01152
resize
[function]
[call site]
01153
rows
[function]
[call site]
01154
cols
[function]
[call site]
01155
RDKit::MinimalLib::parse_int_array
[function]
[call site]
01156
VERIFY
[function]
[call site]
01157
rows
[function]
[call site]
01158
MatrixReplacement::cols
[function]
[call site]
01159
matrix
[function]
[call site]
01160
VERIFY
[function]
[call site]
01161
rows
[function]
[call site]
01162
MatrixReplacement::cols
[function]
[call site]
01163
RDKit::MinimalLib::parse_int_array
[function]
[call site]
01164
VERIFY
[function]
[call site]
01165
size
[function]
[call site]
01166
matrix
[function]
[call site]
01167
VERIFY
[function]
[call site]
01168
size
[function]
[call site]
01169
RDKit::ROMol::getNumBonds
[function]
[call site]
01170
atoms
[function]
[call site]
01171
getTotalNumHs
[function]
[call site]
01172
RDKit::ROMol::getNumAtoms
[function]
[call site]
01173
atoms
[function]
[call site]
01174
getTotalNumHs
[function]
[call site]
01175
getIdx
[function]
[call site]
01176
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01177
RDKit::FMCS::Seed::addBond
[function]
[call site]
01178
wrap_freefeat
[function]
[call site]
01179
RDKit::wrap
[function]
[call site]
01180
RDKit::ROMol::getNumAtoms
[function]
[call site]
01181
resize
[function]
[call site]
01182
RDKit::ROMol::getNumBonds
[function]
[call site]
01183
atoms
[function]
[call site]
01184
getTotalNumHs
[function]
[call site]
01185
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
01186
URANGE_CHECK
[function]
[call site]
01187
RDKit::ROMol::getNumAtoms
[function]
[call site]
01188
boost::vertex
[function]
[call site]
01189
POSTCONDITION
[function]
[call site]
01190
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01191
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
01192
const_cast<Bond
[call site]
01193
static_cast<const
[call site]
01194
CHECK_INVARIANT
[function]
[call site]
01195
RDKit::FMCS::Seed::addBond
[function]
[call site]
01196
RDKit::FMCS::Seed::computeRemainingSize
[function]
[call site]
01197
push_back
[function]
[call site]
01198
swap
[function]
[call site]
01199
eigen_assert
[function]
[call site]
01200
rows
[function]
[call site]
01201
cols
[function]
[call site]
01202
RDNumeric::Vector::setToRandom
[function]
[call site]
01203
GarethUtil::RandomUtil::seed
[function]
[call site]
01204
GarethUtil::RandomUtil::seed
[function]
[call site]
01205
GarethUtil::RandomUtil::seed
[function]
[call site]
01206
GarethUtil::RandomUtil::seed
[function]
[call site]
01207
clock
[function]
[call site]
01208
get
[function]
[call site]
01209
randSource
[function]
[call site]
01210
RDNumeric::Vector::normalize
[function]
[call site]
01211
RDNumeric::Vector::normL2
[function]
[call site]
01212
std::runtime_error
[function]
[call site]
01213
RDNumeric::Vector::setToRandom
[function]
[call site]
01214
Scalar
[function]
[call site]
01215
RDNumeric::SymmMatrix::setToIdentity
[function]
[call site]
01216
get
[function]
[call site]
01217
memset
[function]
[call site]
01218
Eigen::memset
[function]
[call site]
01219
Eigen::memset
[function]
[call site]
01220
static_cast<void
[call site]
01221
RDNumeric::Vector::setToRandom
[function]
[call site]
01222
Scalar
[function]
[call site]
01223
RDNumeric::SymmMatrix::setToIdentity
[function]
[call site]
01224
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
01225
PRECONDITION
[function]
[call site]
01226
RDKit::make_query_atoms
[function]
[call site]
01227
RDKit::make_query_atoms
[function]
[call site]
01228
RDKit::make_query_atoms
[function]
[call site]
01229
RDKit::QueryOps::replaceAtomWithQueryAtom
[function]
[call site]
01230
PRECONDITION
[function]
[call site]
01231
PRECONDITION
[function]
[call site]
01232
RDKit::ROMol::hasQuery
[function]
[call site]
01233
atoms
[function]
[call site]
01234
RDKit::ROMol::hasQuery
[function]
[call site]
01235
atoms
[function]
[call site]
01236
RDKit::ROMol::hasQuery
[function]
[call site]
01237
bonds
[function]
[call site]
01238
RDKit::ROMol::hasQuery
[function]
[call site]
01239
bonds
[function]
[call site]
01240
RDKit::ROMol::hasQuery
[function]
[call site]
01241
RDKit::RDProps::hasProp
[function]
[call site]
01242
hasVal
[function]
[call site]
01243
expandQuery
[function]
[call site]
01244
RDKit::ROMol::hasQuery
[function]
[call site]
01245
atoms
[function]
[call site]
01246
RDKit::ROMol::hasQuery
[function]
[call site]
01247
bonds
[function]
[call site]
01248
RDKit::ROMol::hasQuery
[function]
[call site]
01249
RDKit::Bond::getQuery
[function]
[call site]
01250
PRECONDITION
[function]
[call site]
01251
expandQuery
[function]
[call site]
01252
RDKit::ROMol::hasQuery
[function]
[call site]
01253
RDKit::Bond::getQuery
[function]
[call site]
01254
expandQuery
[function]
[call site]
01255
RDKit::QueryBond::copy
[function]
[call site]
01256
RDKit::QueryBond::QueryBond
[function]
[call site]
01257
RDKit::QueryBond::copy
[function]
[call site]
01258
makeAtomMassQuery
[function]
[call site]
01259
static_cast<int>
[function]
[call site]
01260
RDKit::Atom::getMass
[function]
[call site]
01261
RDKit::PeriodicTable::getTable
[function]
[call site]
01262
std::call_once
[function]
[call site]
01263
RDKit::PeriodicTable::initInstance
[function]
[call site]
01264
std::unique_ptr<PeriodicTable>
[function]
[call site]
01265
RDKit::PeriodicTable::PeriodicTable
[function]
[call site]
01266
clear
[function]
[call site]
01267
clear
[function]
[call site]
01268
DemoContainer::begin
[function]
[call site]
01269
DemoContainer::begin
[function]
[call site]
01270
boost::python::list_indexing_suite::append
[function]
[call site]
01271
push_back
[function]
[call site]
01272
RDKit::fixOptionSymbol
[function]
[call site]
01273
strlen
[function]
[call site]
01274
SmilesToMol
[function]
[call site]
01275
RDKit::SubstructMatch
[function]
[call site]
01276
RDKit::TautomerQuery::substructOf
[function]
[call site]
01277
std::vector<ROMOL_SPTR>*::clear
[function]
[call site]
01278
MolToSmiles
[function]
[call site]
01279
MolToSmiles
[function]
[call site]
01280
match
[function]
[call site]
01281
EIGEN_UNUSED_VARIABLE
[function]
[call site]
01282
std::stringstream::str
[function]
[call site]
01283
std::stringstream::str
[function]
[call site]
01284
RDKit::SubstructMatch
[function]
[call site]
01285
size
[function]
[call site]
01286
size
[function]
[call site]
01287
removeTautomerDuplicates
[function]
[call site]
01288
std::vector::reserve
[function]
[call site]
01289
size
[function]
[call site]
01290
set
[function]
[call site]
01291
std::set::lower_bound
[function]
[call site]
01292
std::set::end
[function]
[call site]
01293
std::vector::push_back
[function]
[call site]
01294
std::move
[function]
[call site]
01295
std::set::insert
[function]
[call site]
01296
std::move
[function]
[call site]
01297
size
[function]
[call site]
01298
std::vector<ROMOL_SPTR>*::erase
[function]
[call site]
01299
std::vector<ROMOL_SPTR>*::begin
[function]
[call site]
01300
std::vector::shrink_to_fit
[function]
[call site]
01301
std::move
[function]
[call site]
01302
RDKit::ROMol::getNumAtoms
[function]
[call site]
01303
size
[function]
[call site]
01304
RDKit::begin
[function]
[call site]
01305
RDKit::end
[function]
[call site]
01306
getAtomWithIdx
[function]
[call site]
01307
getAtomWithIdx
[function]
[call site]
01308
RDKit::MolOps::getFormalCharge
[function]
[call site]
01309
RDKit::ROMol::beginAtoms
[function]
[call site]
01310
RDKit::ROMol::endAtoms
[function]
[call site]
01311
RDKit::MolOps::getFormalCharge
[function]
[call site]
01312
getBondBetweenAtoms
[function]
[call site]
01313
getAtomWithIdx
[function]
[call site]
01314
getBondBetweenAtoms
[function]
[call site]
01315
getAtomWithIdx
[function]
[call site]
01316
getAtomWithIdx
[function]
[call site]
01317
RDKit::RWMol
[function]
[call site]
01318
RDKit::RWMol
[function]
[call site]
01319
RDKit::RWMol
[function]
[call site]
01320
ROMol
[function]
[call site]
01321
std::move
[function]
[call site]
01322
ROMol::operator=
[function]
[call site]
01323
std::move
[function]
[call site]
01324
RDKit::ROMol::addAtom
[function]
[call site]
01325
PRECONDITION
[function]
[call site]
01326
PRECONDITION
[function]
[call site]
01327
Atom*::hasOwningMol
[function]
[call site]
01328
Atom*::getOwningMol
[function]
[call site]
01329
RDKit::QueryBond::copy
[function]
[call site]
01330
RDKit::Conformer::setOwningMol
[function]
[call site]
01331
boost::add_vertex
[function]
[call site]
01332
Atom*::setIdx
[function]
[call site]
01333
replaceAtomBookmark
[function]
[call site]
01334
setAtomPos
[function]
[call site]
01335
RDGeom::Point3D
[function]
[call site]
01336
rdcast<unsigned
[call site]
01337
getAtomWithIdx
[function]
[call site]
01338
getNumAtoms
[function]
[call site]
01339
RDKit::ROMol::addBond
[function]
[call site]
01340
PRECONDITION
[function]
[call site]
01341
PRECONDITION
[function]
[call site]
01342
Bond*::hasOwningMol
[function]
[call site]
01343
Bond*::getOwningMol
[function]
[call site]
01344
URANGE_CHECK
[function]
[call site]
01345
Bond*::getBeginAtomIdx
[function]
[call site]
01346
RDKit::ROMol::getNumAtoms
[function]
[call site]
01347
URANGE_CHECK
[function]
[call site]
01348
Bond*::getEndAtomIdx
[function]
[call site]
01349
RDKit::ROMol::getNumAtoms
[function]
[call site]
01350
PRECONDITION
[function]
[call site]
01351
Bond*::getBeginAtomIdx
[function]
[call site]
01352
Bond*::getEndAtomIdx
[function]
[call site]
01353
PRECONDITION
[function]
[call site]
01354
RDKit::Chirality::detail::pickBondToWedge
[function]
[call site]
01355
Bond*::getBeginAtomIdx
[function]
[call site]
01356
Bond*::getEndAtomIdx
[function]
[call site]
01357
RDKit::QueryBond::copy
[function]
[call site]
01358
RDKit::Conformer::setOwningMol
[function]
[call site]
01359
CHECK_INVARIANT
[function]
[call site]
01360
Bond*::setIdx
[function]
[call site]
01361
RDKit::destroy
[function]
[call site]
01362
RDKit::getTag
[function]
[call site]
01363
RDKit::ptrCast
[function]
[call site]
01364
reinterpret_cast<T
[call site]
01365
RDTypeTag::GetTag<T>
[function]
[call site]
01366
RDKit::ptrCast
[function]
[call site]
01367
RDKit::ptrCast
[function]
[call site]
01368
RDKit::ptrCast
[function]
[call site]
01369
RDKit::ptrCast
[function]
[call site]
01370
RDKit::ptrCast
[function]
[call site]
01371
RDKit::ptrCast
[function]
[call site]
01372
clear
[function]
[call site]
01373
RDKit::ROMol::initMol
[function]
[call site]
01374
reset
[function]
[call site]
01375
reset
[function]
[call site]
01376
ROMol
[function]
[call site]
01377
std::move
[function]
[call site]
01378
ROMol::operator=
[function]
[call site]
01379
std::move
[function]
[call site]
01380
RDKit::ROMol::addAtom
[function]
[call site]
01381
getAtomWithIdx
[function]
[call site]
01382
getNumAtoms
[function]
[call site]
01383
RDKit::ROMol::addBond
[function]
[call site]
01384
RDKit::destroy
[function]
[call site]
01385
clear
[function]
[call site]
01386
RDKit::ROMol::initMol
[function]
[call site]
01387
reset
[function]
[call site]
01388
reset
[function]
[call site]
01389
needsUpdatePropertyCache
[function]
[call site]
01390
std::unique_ptr::updatePropertyCache
[function]
[call site]
01391
RDKit::MolOps::Kekulize
[function]
[call site]
01392
RDKit::ROMol::getNumAtoms
[function]
[call site]
01393
atoms
[function]
[call site]
01394
getTotalNumHs
[function]
[call site]
01395
set
[function]
[call site]
01396
RDKit::ROMol::getNumBonds
[function]
[call site]
01397
atoms
[function]
[call site]
01398
getTotalNumHs
[function]
[call site]
01399
set
[function]
[call site]
01400
RDKit::MolOps::details::KekulizeFragment
[function]
[call site]
01401
PRECONDITION
[function]
[call site]
01402
size
[function]
[call site]
01403
RDKit::ROMol::getNumAtoms
[function]
[call site]
01404
PRECONDITION
[function]
[call site]
01405
size
[function]
[call site]
01406
RDKit::ROMol::getNumBonds
[function]
[call site]
01407
boost::dynamic_bitset<>::none
[function]
[call site]
01408
count_wedged_bonds
[function]
[call site]
01409
count_wedged_bonds
[function]
[call site]
01410
count_wedged_bonds
[function]
[call site]
01411
getBondDir
[function]
[call site]
01412
getBondDir
[function]
[call site]
01413
getIdx
[function]
[call site]
01414
RDKit::QueryOps::hasBondTypeQuery
[function]
[call site]
01415
RDKit::FilterCatalogEntry::getDescription
[function]
[call site]
01416
getValIfPresent
[function]
[call site]
01417
Queries::Query<int,
[call site]
01418
RDPickers::empty
[function]
[call site]
01419
std::find
[function]
[call site]
01420
begin
[function]
[call site]
01421
end
[function]
[call site]
01422
end
[function]
[call site]
01423
boost::make_iterator_range
[function]
[call site]
01424
Queries::Query<int,
[call site]
01425
Queries::Query<int,
[call site]
01426
RDKit::QueryOps::hasBondTypeQuery
[function]
[call site]
01427
getIdx
[function]
[call site]
01428
getIsAromatic
[function]
[call site]
01429
RDKit::ROMol::getNumAtoms
[function]
[call site]
01430
RDKit::make_query_atoms
[function]
[call site]
01431
getIdx
[function]
[call site]
01432
calcImplicitValence
[function]
[call site]
01433
getIdx
[function]
[call site]
01434
getTotalValence
[function]
[call site]
01435
isAromaticAtom
[function]
[call site]
01436
getAtomicNum
[function]
[call site]
01437
getIdx
[function]
[call site]
01438
RDKit::from_rdany
[function]
[call site]
01439
RDKit::getTag
[function]
[call site]
01440
RDKit::rdany_cast
[function]
[call site]
01441
RDKit::rdvalue_cast
[function]
[call site]
01442
BOOST_STATIC_ASSERT
[function]
[call site]
01443
RDKit::rdvalue_is
[function]
[call site]
01444
RDKit::getTag
[function]
[call site]
01445
RDKit::getTag
[function]
[call site]
01446
RDKitSV::RDKitSVMainWindow::get_filetype
[function]
[call site]
01447
string::substr
[function]
[call site]
01448
RDKit::FPBReader::length
[function]
[call site]
01449
PRECONDITION
[function]
[call site]
01450
PRECONDITION
[function]
[call site]
01451
string
[function]
[call site]
01452
string
[function]
[call site]
01453
string::substr
[function]
[call site]
01454
RDKit::FPBReader::length
[function]
[call site]
01455
string
[function]
[call site]
01456
string::substr
[function]
[call site]
01457
RDKit::FPBReader::length
[function]
[call site]
01458
string
[function]
[call site]
01459
string::substr
[function]
[call site]
01460
RDKit::FPBReader::length
[function]
[call site]
01461
string
[function]
[call site]
01462
string::substr
[function]
[call site]
01463
RDKit::FPBReader::length
[function]
[call site]
01464
string
[function]
[call site]
01465
string::substr
[function]
[call site]
01466
RDKit::FPBReader::length
[function]
[call site]
01467
string
[function]
[call site]
01468
string::substr
[function]
[call site]
01469
RDKit::FPBReader::length
[function]
[call site]
01470
typeid
[function]
[call site]
01471
std::any_cast<T>
[function]
[call site]
01472
RDKit::ptrCast
[function]
[call site]
01473
reinterpret_cast<T
[call site]
01474
RDTypeTag::GetTag<T>
[function]
[call site]
01475
std::bad_any_cast
[function]
[call site]
01476
boost::lexical_cast<T>
[function]
[call site]
01477
RDKit::rdany_cast
[function]
[call site]
01478
RDKit::rdany_cast
[function]
[call site]
01479
count_wedged_bonds
[function]
[call site]
01480
getIdx
[function]
[call site]
01481
getBondDir
[function]
[call site]
01482
getBondDir
[function]
[call site]
01483
set
[function]
[call site]
01484
getBeginAtomIdx
[function]
[call site]
01485
RWMol::getRingInfo
[function]
[call site]
01486
RDKit::MolOps::findSSSR
[function]
[call site]
01487
RDPickers::empty
[function]
[call site]
01488
RWMol::getRingInfo
[function]
[call site]
01489
containsNonDummy
[function]
[call site]
01490
size
[function]
[call site]
01491
size
[function]
[call site]
01492
size
[function]
[call site]
01493
at
[function]
[call site]
01494
size
[function]
[call site]
01495
std::deque::push_back
[function]
[call site]
01496
std::deque::push_front
[function]
[call site]
01497
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
01498
eigen_assert
[function]
[call site]
01499
StorageIndex::StorageIndex
[function]
[call site]
01500
StorageIndex::StorageIndex
[function]
[call site]
01501
StorageIndex::StorageIndex
[function]
[call site]
01502
OffByOneScalar::OffByOneScalar
[function]
[call site]
01503
size
[function]
[call site]
01504
JSMolList::insert
[function]
[call site]
01505
std::min
[function]
[call site]
01506
JSMolList::size
[function]
[call site]
01507
emplace
[function]
[call site]
01508
begin
[function]
[call site]
01509
RDDataManip::PyObjectManager::get
[function]
[call site]
01510
RDKit::ROMol::ROMol
[function]
[call site]
01511
JSMolList::size
[function]
[call site]
01512
boost::python::list_indexing_suite::append
[function]
[call site]
01513
push_back
[function]
[call site]
01514
std::deque::begin
[function]
[call site]
01515
std::deque::end
[function]
[call site]
01516
RingUtils::convertToBonds
[function]
[call site]
01517
rdcast<unsigned
[call site]
01518
size
[function]
[call site]
01519
resize
[function]
[call site]
01520
rows
[function]
[call site]
01521
cols
[function]
[call site]
01522
RDKit::MinimalLib::parse_int_array
[function]
[call site]
01523
VERIFY
[function]
[call site]
01524
rows
[function]
[call site]
01525
MatrixReplacement::cols
[function]
[call site]
01526
matrix
[function]
[call site]
01527
VERIFY
[function]
[call site]
01528
rows
[function]
[call site]
01529
MatrixReplacement::cols
[function]
[call site]
01530
RDKit::MinimalLib::parse_int_array
[function]
[call site]
01531
VERIFY
[function]
[call site]
01532
size
[function]
[call site]
01533
matrix
[function]
[call site]
01534
VERIFY
[function]
[call site]
01535
size
[function]
[call site]
01536
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
01537
const_cast<Bond
[call site]
01538
static_cast<const
[call site]
01539
ValueErrorException
[function]
[call site]
01540
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
01541
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
01542
ValueErrorException
[function]
[call site]
01543
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
01544
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
01545
size
[function]
[call site]
01546
std::all_of
[function]
[call site]
01547
begin
[function]
[call site]
01548
end
[function]
[call site]
01549
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
01550
size
[function]
[call site]
01551
size
[function]
[call site]
01552
copyBondRingsWithinFragment
[function]
[call site]
01553
RDKit::FMCS::push_back
[function]
[call site]
01554
RDKit::FMCS::push_back
[function]
[call site]
01555
back
[function]
[call site]
01556
RDKit::FMCS::push_back
[function]
[call site]
01557
std::move
[function]
[call site]
01558
RingUtils::makeRingNeighborMap
[function]
[call site]
01559
rdcast<int>
[function]
[call site]
01560
size
[function]
[call site]
01561
size
[function]
[call site]
01562
size
[function]
[call site]
01563
Intersect
[function]
[call site]
01564
size
[function]
[call site]
01565
size
[function]
[call site]
01566
push_back
[function]
[call site]
01567
push_back
[function]
[call site]
01568
RingUtils::pickFusedRings
[function]
[call site]
01569
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
01570
clear
[function]
[call site]
01571
size
[function]
[call site]
01572
std::runtime_error
[function]
[call site]
01573
std::runtime_error
[function]
[call site]
01574
static_cast<unsigned
[call site]
01575
std::min
[function]
[call site]
01576
static_cast<int>
[function]
[call site]
01577
size
[function]
[call site]
01578
std::max
[function]
[call site]
01579
static_cast<int>
[function]
[call site]
01580
ceil
[function]
[call site]
01581
static_cast<double>
[function]
[call site]
01582
size
[function]
[call site]
01583
size
[function]
[call site]
01584
push_back
[function]
[call site]
01585
get
[function]
[call site]
01586
back
[function]
[call site]
01587
back
[function]
[call site]
01588
set
[function]
[call site]
01589
std::stable_sort
[function]
[call site]
01590
begin
[function]
[call site]
01591
end
[function]
[call site]
01592
at
[function]
[call site]
01593
RDKit::FMCS::MaximumCommonSubgraph::init
[function]
[call site]
01594
empty
[function]
[call site]
01595
RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds
[function]
[call site]
01596
MolToSmiles
[function]
[call site]
01597
getNumAtoms
[function]
[call site]
01598
getNumBonds
[function]
[call site]
01599
empty
[function]
[call site]
01600
RDKit::FMCS::MaximumCommonSubgraph::growSeeds
[function]
[call site]
01601
getMaxNumberBonds
[function]
[call site]
01602
MCS
[function]
[call site]
01603
RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds
[function]
[call site]
01604
front
[function]
[call site]
01605
getMaxNumberBonds
[function]
[call site]
01606
size
[function]
[call site]
01607
queryIsBondInRing
[function]
[call site]
01608
RDKit::FMCS::front
[function]
[call site]
01609
checkIfShouldAcceptMCS
[function]
[call site]
01610
std::vector<const
[call site]
01611
RDKit::FMCS::MaximumCommonSubgraph::createSeedFromMCS
[function]
[call site]
01612
push_back
[function]
[call site]
01613
swap
[function]
[call site]
01614
at
[function]
[call site]
01615
at
[function]
[call site]
01616
getMaxNumberAtoms
[function]
[call site]
01617
getMaxNumberBonds
[function]
[call site]
01618
RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol
[function]
[call site]
01619
Seed::setStoreAllDegenerateMCS
[function]
[call site]
01620
resize
[function]
[call site]
01621
RDKit::ROMol::getNumBonds
[function]
[call site]
01622
atoms
[function]
[call site]
01623
getTotalNumHs
[function]
[call site]
01624
size
[function]
[call site]
01625
RDKit::ROMol::getNumAtoms
[function]
[call site]
01626
atoms
[function]
[call site]
01627
getTotalNumHs
[function]
[call site]
01628
size
[function]
[call site]
01629
size
[function]
[call site]
01630
getIdx
[function]
[call site]
01631
RDKit::ROMol::getNumAtoms
[function]
[call site]
01632
RDKit::FMCS::Seed::addAtom
[function]
[call site]
01633
RDKit::FMCS::Seed::addBond
[function]
[call site]
01634
RDPickers::empty
[function]
[call site]
01635
std::vector::push_back
[function]
[call site]
01636
std::vector::at
[function]
[call site]
01637
RDKit::ROMol::getNumAtoms
[function]
[call site]
01638
std::vector::at
[function]
[call site]
01639
std::vector::at
[function]
[call site]
01640
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
01641
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
01642
wrap_freefeat
[function]
[call site]
01643
RDKit::wrap
[function]
[call site]
01644
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
01645
RDKit::FMCS::front
[function]
[call site]
01646
RDKit::FMCS::front
[function]
[call site]
01647
std::vector::at
[function]
[call site]
01648
getBeginAtomIdx
[function]
[call site]
01649
std::vector::at
[function]
[call site]
01650
getEndAtomIdx
[function]
[call site]
01651
std::vector::at
[function]
[call site]
01652
std::vector::at
[function]
[call site]
01653
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
01654
const_cast<Bond
[call site]
01655
static_cast<const
[call site]
01656
getBondType
[function]
[call site]
01657
RDKit::SubstanceGroup::getBondType
[function]
[call site]
01658
PRECONDITION
[function]
[call site]
01659
std::find
[function]
[call site]
01660
begin
[function]
[call site]
01661
end
[function]
[call site]
01662
end
[function]
[call site]
01663
getBondWithIdx
[function]
[call site]
01664
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
01665
SubstanceGroupException
[function]
[call site]
01666
std::ostringstream::str
[function]
[call site]
01667
RDKit::SubstanceGroup::getBondType
[function]
[call site]
01668
RDKit::RWMol
[function]
[call site]
01669
MCS::QueryMolecule::getRingInfo
[function]
[call site]
01670
resize
[function]
[call site]
01671
rows
[function]
[call site]
01672
cols
[function]
[call site]
01673
RDKit::MinimalLib::parse_int_array
[function]
[call site]
01674
VERIFY
[function]
[call site]
01675
rows
[function]
[call site]
01676
MatrixReplacement::cols
[function]
[call site]
01677
matrix
[function]
[call site]
01678
VERIFY
[function]
[call site]
01679
rows
[function]
[call site]
01680
MatrixReplacement::cols
[function]
[call site]
01681
RDKit::MinimalLib::parse_int_array
[function]
[call site]
01682
VERIFY
[function]
[call site]
01683
size
[function]
[call site]
01684
matrix
[function]
[call site]
01685
VERIFY
[function]
[call site]
01686
size
[function]
[call site]
01687
RDKit::RingInfo::numRings
[function]
[call site]
01688
PRECONDITION
[function]
[call site]
01689
PRECONDITION
[function]
[call site]
01690
size
[function]
[call site]
01691
size
[function]
[call site]
01692
rdcast<unsigned
[call site]
01693
size
[function]
[call site]
01694
RDKit::ROMol::getNumBonds
[function]
[call site]
01695
set
[function]
[call site]
01696
getIdx
[function]
[call site]
01697
bondRings
[function]
[call site]
01698
RDKit::FMCS::front
[function]
[call site]
01699
RDKit::FMCS::front
[function]
[call site]
01700
test
[function]
[call site]
01701
RDKit::ControlCHandler::reset
[function]
[call site]
01702
getIdx
[function]
[call site]
01703
RDKit::RingInfo::numAtomRings
[function]
[call site]
01704
PRECONDITION
[function]
[call site]
01705
size
[function]
[call site]
01706
rdcast<unsigned
[call site]
01707
size
[function]
[call site]
01708
RDKit::FMCS::front
[function]
[call site]
01709
RDKit::FMCS::front
[function]
[call site]
01710
setQuery
[function]
[call site]
01711
RDKit::ROMol::hasQuery
[function]
[call site]
01712
setQuery
[function]
[call site]
01713
RDKit::ROMol::hasQuery
[function]
[call site]
01714
setQuery
[function]
[call site]
01715
RDKit::Bond::getQuery
[function]
[call site]
01716
RDKit::Bond::getQuery
[function]
[call site]
01717
makeAtomIsotopeQuery
[function]
[call site]
01718
static_cast<int>
[function]
[call site]
01719
getIsotope
[function]
[call site]
01720
setQuery
[function]
[call site]
01721
makeAtomNumQuery
[function]
[call site]
01722
getAtomicNum
[function]
[call site]
01723
std::vector::at
[function]
[call site]
01724
expandQuery
[function]
[call site]
01725
makeAtomNumQuery
[function]
[call site]
01726
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
01727
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
01728
second::getChiralTag
[function]
[call site]
01729
second::getChiralTag
[function]
[call site]
01730
QueryAtom::setChiralTag
[function]
[call site]
01731
second::getChiralTag
[function]
[call site]
01732
atomMembers
[function]
[call site]
01733
BCUT2D_tuple
[function]
[call site]
01734
atomMembers
[function]
[call site]
01735
BCUT2D_tuple
[function]
[call site]
01736
atomMembers
[function]
[call site]
01737
std::count_if
[function]
[call site]
01738
DemoContainer::begin
[function]
[call site]
01739
DemoContainer::begin
[function]
[call site]
01740
boost::python::list_indexing_suite::append
[function]
[call site]
01741
push_back
[function]
[call site]
01742
test
[function]
[call site]
01743
makeAtomInRingQuery
[function]
[call site]
01744
auto::setNegation
[function]
[call site]
01745
expandQuery
[function]
[call site]
01746
atomRings
[function]
[call site]
01747
atomRings
[function]
[call site]
01748
boost::python::list_indexing_suite::append
[function]
[call site]
01749
BCUT2D_tuple
[function]
[call site]
01750
BCUT2D_tuple
[function]
[call site]
01751
RDKit::FMCS::front
[function]
[call site]
01752
ATOM_OR_QUERY::ATOM_OR_QUERY
[function]
[call site]
01753
RDKit::FilterCatalogEntry::setDescription
[function]
[call site]
01754
setVal
[function]
[call site]
01755
auto::addChild
[function]
[call site]
01756
QueryAtom::QUERYATOM_QUERY::CHILD_TYPE
[function]
[call site]
01757
makeAtomMinRingSizeQuery
[function]
[call site]
01758
makeAtomInNRingsQuery
[function]
[call site]
01759
auto::setNegation
[function]
[call site]
01760
auto::addChild
[function]
[call site]
01761
QueryAtom::QUERYATOM_QUERY::CHILD_TYPE
[function]
[call site]
01762
expandQuery
[function]
[call site]
01763
RDKit::ROMol::addAtom
[function]
[call site]
01764
PRECONDITION
[function]
[call site]
01765
PRECONDITION
[function]
[call site]
01766
Atom*::hasOwningMol
[function]
[call site]
01767
Atom*::getOwningMol
[function]
[call site]
01768
RDKit::QueryBond::copy
[function]
[call site]
01769
RDKit::Conformer::setOwningMol
[function]
[call site]
01770
boost::add_vertex
[function]
[call site]
01771
Atom*::setIdx
[function]
[call site]
01772
replaceAtomBookmark
[function]
[call site]
01773
setAtomPos
[function]
[call site]
01774
RDGeom::Point3D
[function]
[call site]
01775
rdcast<unsigned
[call site]
01776
RDKit::FMCS::front
[function]
[call site]
01777
std::vector::at
[function]
[call site]
01778
getBeginAtomIdx
[function]
[call site]
01779
std::vector::at
[function]
[call site]
01780
getEndAtomIdx
[function]
[call site]
01781
RDKit::Bond::setBeginAtomIdx
[function]
[call site]
01782
URANGE_CHECK
[function]
[call site]
01783
getOwningMol
[function]
[call site]
01784
RDKit::Bond::setEndAtomIdx
[function]
[call site]
01785
URANGE_CHECK
[function]
[call site]
01786
getOwningMol
[function]
[call site]
01787
setQuery
[function]
[call site]
01788
RDKit::ROMol::hasQuery
[function]
[call site]
01789
setQuery
[function]
[call site]
01790
RDKit::Bond::getQuery
[function]
[call site]
01791
makeBondOrderEqualsQuery
[function]
[call site]
01792
getBondType
[function]
[call site]
01793
std::vector::at
[function]
[call site]
01794
expandQuery
[function]
[call site]
01795
RDKit::ROMol::hasQuery
[function]
[call site]
01796
RDKit::Bond::getQuery
[function]
[call site]
01797
expandQuery
[function]
[call site]
01798
RDKit::QueryBond::copy
[function]
[call site]
01799
makeBondOrderEqualsQuery
[function]
[call site]
01800
RDKit::SubstanceGroup::getBondType
[function]
[call site]
01801
PRECONDITION
[function]
[call site]
01802
std::find
[function]
[call site]
01803
begin
[function]
[call site]
01804
end
[function]
[call site]
01805
end
[function]
[call site]
01806
getBondWithIdx
[function]
[call site]
01807
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
01808
SubstanceGroupException
[function]
[call site]
01809
std::ostringstream::str
[function]
[call site]
01810
second::getStereo
[function]
[call site]
01811
QueryBond::setStereo
[function]
[call site]
01812
second::getStereo
[function]
[call site]
01813
RDKit::RingInfo::numBondRings
[function]
[call site]
01814
getIdx
[function]
[call site]
01815
makeBondIsInRingQuery
[function]
[call site]
01816
auto::setNegation
[function]
[call site]
01817
expandQuery
[function]
[call site]
01818
RDKit::ROMol::addBond
[function]
[call site]
01819
PRECONDITION
[function]
[call site]
01820
PRECONDITION
[function]
[call site]
01821
Bond*::hasOwningMol
[function]
[call site]
01822
Bond*::getOwningMol
[function]
[call site]
01823
URANGE_CHECK
[function]
[call site]
01824
Bond*::getBeginAtomIdx
[function]
[call site]
01825
RDKit::ROMol::getNumAtoms
[function]
[call site]
01826
URANGE_CHECK
[function]
[call site]
01827
Bond*::getEndAtomIdx
[function]
[call site]
01828
RDKit::ROMol::getNumAtoms
[function]
[call site]
01829
PRECONDITION
[function]
[call site]
01830
Bond*::getBeginAtomIdx
[function]
[call site]
01831
Bond*::getEndAtomIdx
[function]
[call site]
01832
PRECONDITION
[function]
[call site]
01833
RDKit::Chirality::detail::pickBondToWedge
[function]
[call site]
01834
Bond*::getBeginAtomIdx
[function]
[call site]
01835
Bond*::getEndAtomIdx
[function]
[call site]
01836
RDKit::QueryBond::copy
[function]
[call site]
01837
RDKit::Conformer::setOwningMol
[function]
[call site]
01838
CHECK_INVARIANT
[function]
[call site]
01839
Bond*::setIdx
[function]
[call site]
01840
std::make_pair
[function]
[call site]
01841
MolToSmarts
[function]
[call site]
01842
std::move
[function]
[call site]
01843
std::move
[function]
[call site]
01844
transform
[function]
[call site]
01845
begin
[function]
[call site]
01846
end
[function]
[call site]
01847
std::inserter
[function]
[call site]
01848
boost::python::list_indexing_suite::append
[function]
[call site]
01849
push_back
[function]
[call site]
01850
RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol
[function]
[call site]
01851
MolToSmiles
[function]
[call site]
01852
printf
[function]
[call site]
01853
keyssize
[function]
[call site]
01854
fullsize
[function]
[call site]
01855
boost::dynamic_bitset::find_first
[function]
[call site]
01856
getRingInfo
[function]
[call site]
01857
boost::dynamic_bitset::find_next
[function]
[call site]
01858
clear
[function]
[call site]
01859
PRECONDITION
[function]
[call site]
01860
boost::python::list_indexing_suite::append
[function]
[call site]
01861
push_back
[function]
[call site]
01862
RDKit::FMCS::push_back
[function]
[call site]
01863
RDKit::FMCS::push_back
[function]
[call site]
01864
back
[function]
[call site]
01865
RingUtils::pickFusedRings
[function]
[call site]
01866
size
[function]
[call site]
01867
transform
[function]
[call site]
01868
DemoContainer::begin
[function]
[call site]
01869
DemoContainer::begin
[function]
[call site]
01870
boost::python::list_indexing_suite::append
[function]
[call site]
01871
push_back
[function]
[call site]
01872
DemoContainer::begin
[function]
[call site]
01873
DemoContainer::begin
[function]
[call site]
01874
kekulizeFused
[function]
[call site]
01875
RWMol::getRingInfo
[function]
[call site]
01876
RDKit::MolOps::findSSSR
[function]
[call site]
01877
count_wedged_bonds
[function]
[call site]
01878
getIdx
[function]
[call site]
01879
setIsAromatic
[function]
[call site]
01880
RDKit::make_query_atoms
[function]
[call site]
01881
getIdx
[function]
[call site]
01882
getIsAromatic
[function]
[call site]
01883
gboost::hash_detail::call
[function]
[call site]
01884
hash_value
[function]
[call site]
01885
static_cast<std::hash_result_t>
[function]
[call site]
01886
gboost::hash_detail::call
[function]
[call site]
01887
RWMol::getRingInfo
[function]
[call site]
01888
getIdx
[function]
[call site]
01889
getIdx
[function]
[call site]
01890
std::ostringstream::str
[function]
[call site]
01891
BOOST_LOG
[function]
[call site]
01892
AtomKekulizeException
[function]
[call site]
01893
getIdx
[function]
[call site]
01894
setIsAromatic
[function]
[call site]
01895
getAtomicNum
[function]
[call site]
01896
getAtomicNum
[function]
[call site]
01897
getFormalCharge
[function]
[call site]
01898
getNumExplicitHs
[function]
[call site]
01899
setNoImplicit
[function]
[call site]
01900
setNumExplicitHs
[function]
[call site]
01901
updatePropertyCache
[function]
[call site]
01902
RDKit::make_query_atoms
[function]
[call site]
01903
getIdx
[function]
[call site]
01904
getIdx
[function]
[call site]
01905
getIdx
[function]
[call site]
01906
getIdx
[function]
[call site]
01907
std::ostringstream::str
[function]
[call site]
01908
BOOST_LOG
[function]
[call site]
01909
AtomKekulizeException
[function]
[call site]
01910
getIdx
[function]
[call site]
01911
rCleanUp
[function]
[call site]
01912
inchi_Atom::inchi_Atom
[function]
[call site]
01913
RDKit::PeriodicTable::getTable
[function]
[call site]
01914
std::unique_ptr::getAtomWithIdx
[function]
[call site]
01915
std::unique_ptr::getNumConformers
[function]
[call site]
01916
std::unique_ptr::beginConformers
[function]
[call site]
01917
getAtomPos
[function]
[call site]
01918
PeriodicTable*::getElementSymbol
[function]
[call site]
01919
strcpy
[function]
[call site]
01920
std::string::c_str
[function]
[call site]
01921
static_cast<int>
[function]
[call site]
01922
PeriodicTable*::getAtomicWeight
[function]
[call site]
01923
RDKit::MolOps::getFormalCharge
[function]
[call site]
01924
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
01925
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
01926
RDKit::Atom::getTotalNumHs
[function]
[call site]
01927
atomNeighbors
[function]
[call site]
01928
std::count_if
[function]
[call site]
01929
DemoContainer::begin
[function]
[call site]
01930
boost::python::list_indexing_suite::append
[function]
[call site]
01931
getAtomicNum
[function]
[call site]
01932
Atom*::getNumRadicalElectrons
[function]
[call site]
01933
RDKit::Atom::getTotalNumHs
[function]
[call site]
01934
Atom*::getChiralTag
[function]
[call site]
01935
Atom*::getChiralTag
[function]
[call site]
01936
RDKit::Atom::calcImplicitValence
[function]
[call site]
01937
RDKit::Atom::calcExplicitValence
[function]
[call site]
01938
calculateExplicitValence
[function]
[call site]
01939
calculateImplicitValence
[function]
[call site]
01940
RDKit::Atom::getTotalDegree
[function]
[call site]
01941
BOOST_LOG
[function]
[call site]
01942
Eigen::internal::tuple_impl::tie
[function]
[call site]
01943
std::unique_ptr::getAtomNeighbors
[function]
[call site]
01944
std::vector::emplace_back
[function]
[call site]
01945
Atom*::getChiralTag
[function]
[call site]
01946
RDKit::Atom::getDegree
[function]
[call site]
01947
getOwningMol
[function]
[call site]
01948
BOOST_LOG
[function]
[call site]
01949
std::vector::push_back
[function]
[call site]
01950
std::unique_ptr::getBondWithIdx
[function]
[call site]
01951
swap
[function]
[call site]
01952
BOOST_LOG
[function]
[call site]
01953
RDKit::SubstanceGroup::getBondType
[function]
[call site]
01954
BOOST_LOG
[function]
[call site]
01955
RDKit::Atropisomers::getBondDir
[function]
[call site]
01956
RDKit::Atropisomers::getBondDir
[function]
[call site]
01957
RDKit::Atropisomers::getBondDir
[function]
[call site]
01958
size
[function]
[call site]
01959
RDKit::Atropisomers::getBondDir
[function]
[call site]
01960
BOOST_LOG
[function]
[call site]
01961
Bond*::getBeginAtomIdx
[function]
[call site]
01962
Bond*::getEndAtomIdx
[function]
[call site]
01963
size
[function]
[call site]
01964
RDKit::Atropisomers::getBondDir
[function]
[call site]
01965
BOOST_LOG
[function]
[call site]
01966
Bond*::getBeginAtomIdx
[function]
[call site]
01967
Bond*::getEndAtomIdx
[function]
[call site]
01968
Bond*::getStereo
[function]
[call site]
01969
Bond*::getStereoAtoms
[function]
[call site]
01970
Bond*::getStereo
[function]
[call site]
01971
Bond*::getStereo
[function]
[call site]
01972
Bond*::getStereoAtoms
[function]
[call site]
01973
Bond*::getStereoAtoms
[function]
[call site]
01974
std::unique_ptr::getBondBetweenAtoms
[function]
[call site]
01975
swap
[function]
[call site]
01976
std::vector::push_back
[function]
[call site]
01977
Bond*::getStereo
[function]
[call site]
01978
size
[function]
[call site]
01979
std::unique_ptr::reset
[function]
[call site]
01980
size
[function]
[call site]
01981
inchi_Stereo0D::inchi_Stereo0D
[function]
[call site]
01982
size
[function]
[call site]
01983
std::unique_ptr::get
[function]
[call site]
01984
std::unique_ptr::get
[function]
[call site]
01985
std::unique_ptr::reset
[function]
[call site]
01986
strlen
[function]
[call site]
01987
char::char
[function]
[call site]
01988
RDKit::fixOptionSymbol
[function]
[call site]
01989
strlen
[function]
[call site]
01990
SmilesToMol
[function]
[call site]
01991
RDKit::SubstructMatch
[function]
[call site]
01992
RDKit::begin
[function]
[call site]
01993
RDKit::end
[function]
[call site]
01994
getAtomWithIdx
[function]
[call site]
01995
getAtomWithIdx
[function]
[call site]
01996
RDKit::MolOps::getFormalCharge
[function]
[call site]
01997
getBondBetweenAtoms
[function]
[call site]
01998
getAtomWithIdx
[function]
[call site]
01999
getBondBetweenAtoms
[function]
[call site]
02000
getAtomWithIdx
[function]
[call site]
02001
getAtomWithIdx
[function]
[call site]
02002
RDKit::RWMol
[function]
[call site]
02003
needsUpdatePropertyCache
[function]
[call site]
02004
std::unique_ptr::updatePropertyCache
[function]
[call site]
02005
RDKit::MolOps::Kekulize
[function]
[call site]
02006
rCleanUp
[function]
[call site]
02007
inchi_Atom::inchi_Atom
[function]
[call site]
02008
RDKit::PeriodicTable::getTable
[function]
[call site]
02009
std::unique_ptr::getAtomWithIdx
[function]
[call site]
02010
std::unique_ptr::getNumConformers
[function]
[call site]
02011
std::unique_ptr::beginConformers
[function]
[call site]
02012
getAtomPos
[function]
[call site]
02013
PeriodicTable*::getElementSymbol
[function]
[call site]
02014
strcpy
[function]
[call site]
02015
std::string::c_str
[function]
[call site]
02016
static_cast<int>
[function]
[call site]
02017
PeriodicTable*::getAtomicWeight
[function]
[call site]
02018
RDKit::MolOps::getFormalCharge
[function]
[call site]
02019
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02020
RDKit::Atom::getTotalNumHs
[function]
[call site]
02021
Atom*::getNumRadicalElectrons
[function]
[call site]
02022
RDKit::Atom::getTotalNumHs
[function]
[call site]
02023
Atom*::getChiralTag
[function]
[call site]
02024
Atom*::getChiralTag
[function]
[call site]
02025
RDKit::Atom::calcImplicitValence
[function]
[call site]
02026
RDKit::Atom::getTotalDegree
[function]
[call site]
02027
BOOST_LOG
[function]
[call site]
02028
Eigen::internal::tuple_impl::tie
[function]
[call site]
02029
std::unique_ptr::getAtomNeighbors
[function]
[call site]
02030
std::vector::emplace_back
[function]
[call site]
02031
Atom*::getChiralTag
[function]
[call site]
02032
RDKit::Atom::getDegree
[function]
[call site]
02033
BOOST_LOG
[function]
[call site]
02034
std::vector::push_back
[function]
[call site]
02035
std::unique_ptr::getBondWithIdx
[function]
[call site]
02036
swap
[function]
[call site]
02037
BOOST_LOG
[function]
[call site]
02038
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02039
BOOST_LOG
[function]
[call site]
02040
RDKit::Atropisomers::getBondDir
[function]
[call site]
02041
Bond*::getStereo
[function]
[call site]
02042
Bond*::getStereoAtoms
[function]
[call site]
02043
Bond*::getStereo
[function]
[call site]
02044
Bond*::getStereo
[function]
[call site]
02045
Bond*::getStereoAtoms
[function]
[call site]
02046
Bond*::getStereoAtoms
[function]
[call site]
02047
std::unique_ptr::getBondBetweenAtoms
[function]
[call site]
02048
swap
[function]
[call site]
02049
std::vector::push_back
[function]
[call site]
02050
Bond*::getStereo
[function]
[call site]
02051
size
[function]
[call site]
02052
std::unique_ptr::reset
[function]
[call site]
02053
size
[function]
[call site]
02054
inchi_Stereo0D::inchi_Stereo0D
[function]
[call site]
02055
size
[function]
[call site]
02056
std::unique_ptr::get
[function]
[call site]
02057
std::unique_ptr::get
[function]
[call site]
02058
std::unique_ptr::reset
[function]
[call site]
02059
strlen
[function]
[call site]
02060
char::char
[function]
[call site]
02061
RDKit::fixOptionSymbol
[function]
[call site]
02062
std::unique_ptr::get
[function]
[call site]
02063
std::unique_ptr::get
[function]
[call site]
02064
size
[function]
[call site]
02065
std::string
[function]
[call site]
02066
std::string
[function]
[call site]
02067
std::string
[function]
[call site]
02068
std::string
[function]
[call site]
02069
FreeINCHI
[function]
[call site]
02070
memset
[function]
[call site]
02071
strlen
[function]
[call site]
02072
char::char
[function]
[call site]
02073
RDKit::fixOptionSymbol
[function]
[call site]
02074
std::string
[function]
[call site]
02075
std::string
[function]
[call site]
02076
std::string
[function]
[call site]
02077
std::string
[function]
[call site]
02078
FreeINCHI
[function]
[call site]
02079
GetINCHIKeyFromINCHI
[function]
[call site]
02080
std::string::c_str
[function]
[call site]
02081
std::string
[function]
[call site]
02082
BOOST_LOG
[function]
[call site]
02083
std::string
[function]
[call site]
02084
std::unique_ptr::get
[function]
[call site]
02085
std::unique_ptr::get
[function]
[call site]
02086
size
[function]
[call site]
02087
std::string
[function]
[call site]
02088
std::string
[function]
[call site]
02089
std::string
[function]
[call site]
02090
std::string
[function]
[call site]
02091
FreeINCHI
[function]
[call site]
02092
memset
[function]
[call site]
02093
strlen
[function]
[call site]
02094
char::char
[function]
[call site]
02095
RDKit::fixOptionSymbol
[function]
[call site]
02096
std::string
[function]
[call site]
02097
std::string
[function]
[call site]
02098
std::string
[function]
[call site]
02099
std::string
[function]
[call site]
02100
FreeINCHI
[function]
[call site]
02101
GetINCHIKeyFromINCHI
[function]
[call site]
02102
std::string::c_str
[function]
[call site]
02103
std::string
[function]
[call site]
02104
BOOST_LOG
[function]
[call site]
02105
std::string
[function]
[call site]
02106
RDKit::getAtomTypeAtomicNum
[function]
[call site]
02107
rdcast<size_t>
[function]
[call site]
02108
RDKit::getAtomTypeAtomicNum
[function]
[call site]
02109
size
[function]
[call site]
02110
push_back
[function]
[call site]
02111
std::istringstream::imbue
[function]
[call site]
02112
std::locale
[function]
[call site]
02113
DemoContainer::begin
[function]
[call site]
02114
boost::python::list_indexing_suite::append
[function]
[call site]
02115
DemoContainer::begin
[function]
[call site]
02116
std::istringstream::clear
[function]
[call site]
02117
std::istringstream::str
[function]
[call site]
02118
boost::python::list_indexing_suite::append
[function]
[call site]
02119
boost::python::list_indexing_suite::append
[function]
[call site]
02120
std::istringstream::clear
[function]
[call site]
02121
std::istringstream::str
[function]
[call site]
02122
boost::python::list_indexing_suite::append
[function]
[call site]
02123
std::istringstream::clear
[function]
[call site]
02124
std::istringstream::str
[function]
[call site]
02125
boost::python::list_indexing_suite::append
[function]
[call site]
02126
std::istringstream::clear
[function]
[call site]
02127
std::istringstream::str
[function]
[call site]
02128
std::make_pair
[function]
[call site]
02129
get
[function]
[call site]
02130
RDKit::RWMol::replaceAtom
[function]
[call site]
02131
PRECONDITION
[function]
[call site]
02132
URANGE_CHECK
[function]
[call site]
02133
getNumAtoms
[function]
[call site]
02134
RDKit::QueryBond::copy
[function]
[call site]
02135
RDKit::Conformer::setOwningMol
[function]
[call site]
02136
PRECONDITION
[function]
[call site]
02137
auto::setIdx
[function]
[call site]
02138
boost::vertex
[function]
[call site]
02139
RDKit::RDProps::updateProps
[function]
[call site]
02140
update
[function]
[call site]
02141
DictCon::getDict
[function]
[call site]
02142
getReadId
[function]
[call site]
02143
getAtoms
[function]
[call site]
02144
getBonds
[function]
[call site]
02145
std::find
[function]
[call site]
02146
DemoContainer::begin
[function]
[call site]
02147
boost::python::list_indexing_suite::append
[function]
[call site]
02148
boost::python::list_indexing_suite::append
[function]
[call site]
02149
std::find
[function]
[call site]
02150
boost::python::list_indexing_suite::append
[function]
[call site]
02151
StereoGroup
[function]
[call site]
02152
getGroupType
[function]
[call site]
02153
std::move
[function]
[call site]
02154
std::move
[function]
[call site]
02155
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02156
URANGE_CHECK
[function]
[call site]
02157
RDKit::ROMol::getNumAtoms
[function]
[call site]
02158
boost::vertex
[function]
[call site]
02159
POSTCONDITION
[function]
[call site]
02160
RDKit::QueryOps::replaceAtomWithQueryAtom
[function]
[call site]
02161
getIdx
[function]
[call site]
02162
RDKit::SmilesWrite::GetAtomSmiles
[function]
[call site]
02163
RDKit::SmilesWrite::GetAtomSmiles
[function]
[call site]
02164
RDKit::grab_str
[function]
[call site]
02165
std::string
[function]
[call site]
02166
format
[function]
[call site]
02167
size
[function]
[call site]
02168
find_and_replace
[function]
[call site]
02169
find
[function]
[call site]
02170
replace
[function]
[call site]
02171
ROMol::getConformer
[function]
[call site]
02172
Conformer::getAtomPos
[function]
[call site]
02173
getIdx
[function]
[call site]
02174
hasProp
[function]
[call site]
02175
getProp
[function]
[call site]
02176
getDrawCoords
[function]
[call site]
02177
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
02178
RDKit::grab_str
[function]
[call site]
02179
format
[function]
[call site]
02180
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
02181
outputMetaData
[function]
[call site]
02182
count_wedged_bonds
[function]
[call site]
02183
getIdx
[function]
[call site]
02184
getBeginAtomIdx
[function]
[call site]
02185
getEndAtomIdx
[function]
[call site]
02186
RDKit::SmilesWrite::GetBondSmiles
[function]
[call site]
02187
RDKit::SmilesWrite::GetBondSmiles
[function]
[call site]
02188
outputMetaData
[function]
[call site]
02189
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02190
check_row_swap
[function]
[call site]
02191
rows
[function]
[call site]
02192
VERIFY_RAISES_ASSERT
[function]
[call site]
02193
swap
[function]
[call site]
02194
row
[function]
[call site]
02195
VERIFY_RAISES_ASSERT
[function]
[call site]
02196
row
[function]
[call site]
02197
VERIFY_IS_APPROX
[function]
[call site]
02198
VERIFY_IS_APPROX
[function]
[call site]
02199
VERIFY
[function]
[call site]
02200
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02201
VERIFY
[function]
[call site]
02202
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02203
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02204
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02205
swap
[function]
[call site]
02206
VERIFY_IS_APPROX
[function]
[call site]
02207
VERIFY_IS_APPROX
[function]
[call site]
02208
VERIFY
[function]
[call site]
02209
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02210
VERIFY
[function]
[call site]
02211
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
02212
check_row_swap
[function]
[call site]
02213
VERIFY_IS_APPROX
[function]
[call site]
02214
VERIFY_IS_APPROX
[function]
[call site]
02215
swap
[function]
[call site]
02216
VERIFY_IS_APPROX
[function]
[call site]
02217
VERIFY_IS_APPROX
[function]
[call site]
02218
check_row_swap
[function]
[call site]
02219
runblock
[function]
[call site]
02220
size
[function]
[call site]
02221
MolToInchi
[function]
[call site]
02222
size
[function]
[call site]
02223
std::string::c_str
[function]
[call site]
02224
MolToInchi
[function]
[call site]
02225
Eigen::internal::tuple_impl::make_tuple
[function]
[call site]
02226
TEST_ASSERT
[function]
[call site]
02227
InchiToInchiKey
[function]
[call site]
02228
TEST_ASSERT
[function]
[call site]
02229
MolToInchiKey
[function]
[call site]
02230
TEST_ASSERT
[function]
[call site]
02231
InchiToMol
[function]
[call site]
02232
RDKit::InchiToMol
[function]
[call site]
02233
std::vector::reserve
[function]
[call site]
02234
size
[function]
[call site]
02235
copy
[function]
[call site]
02236
get_override
[function]
[call site]
02237
std::string::begin
[function]
[call site]
02238
std::string::end
[function]
[call site]
02239
std::back_inserter
[function]
[call site]
02240
std::vector::push_back
[function]
[call site]
02241
std::vector::data
[function]
[call site]
02242
std::string
[function]
[call site]
02243
std::string
[function]
[call site]
02244
RDKit::RWMol
[function]
[call site]
02245
RDKit::PeriodicTable::getTable
[function]
[call site]
02246
RDKit::Atom::Atom
[function]
[call site]
02247
RDKit::Atom::initAtom
[function]
[call site]
02248
RDKit::Atom::setIsotope
[function]
[call site]
02249
Atom*::setFormalCharge
[function]
[call site]
02250
BOOST_LOG
[function]
[call site]
02251
Atom*::setNumRadicalElectrons
[function]
[call site]
02252
Atom*::setNumExplicitHs
[function]
[call site]
02253
RDKit::FMCS::push_back
[function]
[call site]
02254
RDKit::FMCS::push_back
[function]
[call site]
02255
back
[function]
[call site]
02256
std::make_tuple
[function]
[call site]
02257
RDKit::FMCS::push_back
[function]
[call site]
02258
std::make_tuple
[function]
[call site]
02259
RDKit::FMCS::push_back
[function]
[call site]
02260
std::make_tuple
[function]
[call site]
02261
Atom*::setNoImplicit
[function]
[call site]
02262
std::vector::push_back
[function]
[call site]
02263
BOOST_LOG
[function]
[call site]
02264
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02265
std::set::find
[function]
[call site]
02266
std::make_pair
[function]
[call site]
02267
std::set::end
[function]
[call site]
02268
std::set::find
[function]
[call site]
02269
std::make_pair
[function]
[call site]
02270
std::set::end
[function]
[call site]
02271
std::set::insert
[function]
[call site]
02272
std::make_pair
[function]
[call site]
02273
RDKit::Bond::Bond
[function]
[call site]
02274
RDKit::Bond::initBond
[function]
[call site]
02275
BOOST_LOG
[function]
[call site]
02276
RDKit::Bond::Bond
[function]
[call site]
02277
Bond*::setIsAromatic
[function]
[call site]
02278
BOOST_LOG
[function]
[call site]
02279
FreeStructFromINCHI
[function]
[call site]
02280
RDKit::Bond::setBeginAtomIdx
[function]
[call site]
02281
URANGE_CHECK
[function]
[call site]
02282
getOwningMol
[function]
[call site]
02283
RDKit::Bond::setEndAtomIdx
[function]
[call site]
02284
URANGE_CHECK
[function]
[call site]
02285
getOwningMol
[function]
[call site]
02286
RDKit::QueryBond::setBondDir
[function]
[call site]
02287
makeBondDirEqualsQuery
[function]
[call site]
02288
RDKit::QueryBond::setBondDir
[function]
[call site]
02289
RDKit::QueryBond::setBondDir
[function]
[call site]
02290
RDKit::QueryBond::setBondDir
[function]
[call site]
02291
RDKit::ROMol::addBond
[function]
[call site]
02292
PRECONDITION
[function]
[call site]
02293
PRECONDITION
[function]
[call site]
02294
Bond*::hasOwningMol
[function]
[call site]
02295
Bond*::getOwningMol
[function]
[call site]
02296
URANGE_CHECK
[function]
[call site]
02297
Bond*::getBeginAtomIdx
[function]
[call site]
02298
RDKit::ROMol::getNumAtoms
[function]
[call site]
02299
URANGE_CHECK
[function]
[call site]
02300
Bond*::getEndAtomIdx
[function]
[call site]
02301
RDKit::ROMol::getNumAtoms
[function]
[call site]
02302
PRECONDITION
[function]
[call site]
02303
Bond*::getBeginAtomIdx
[function]
[call site]
02304
Bond*::getEndAtomIdx
[function]
[call site]
02305
PRECONDITION
[function]
[call site]
02306
RDKit::Chirality::detail::pickBondToWedge
[function]
[call site]
02307
Bond*::getBeginAtomIdx
[function]
[call site]
02308
Bond*::getEndAtomIdx
[function]
[call site]
02309
RDKit::QueryBond::copy
[function]
[call site]
02310
RDKit::Conformer::setOwningMol
[function]
[call site]
02311
CHECK_INVARIANT
[function]
[call site]
02312
Bond*::setIdx
[function]
[call site]
02313
BOOST_LOG
[function]
[call site]
02314
Bond*::getBeginAtomIdx
[function]
[call site]
02315
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02316
Bond*::getBeginAtomIdx
[function]
[call site]
02317
Bond*::getEndAtomIdx
[function]
[call site]
02318
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02319
Bond*::getEndAtomIdx
[function]
[call site]
02320
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02321
RDKit::Atom::Atom
[function]
[call site]
02322
Atom*::setAtomicNum
[function]
[call site]
02323
RDKit::Atom::setIsotope
[function]
[call site]
02324
RDKit::Bond::Bond
[function]
[call site]
02325
RDKit::Bond::setEndAtomIdx
[function]
[call site]
02326
RDKit::Bond::setBeginAtomIdx
[function]
[call site]
02327
RDKit::ROMol::addBond
[function]
[call site]
02328
RDKit::ROMol::updatePropertyCache
[function]
[call site]
02329
atoms
[function]
[call site]
02330
RDKit::ROMol::updatePropertyCache
[function]
[call site]
02331
atoms
[function]
[call site]
02332
RDKit::ROMol::updatePropertyCache
[function]
[call site]
02333
bonds
[function]
[call site]
02334
RDKit::ROMol::updatePropertyCache
[function]
[call site]
02335
bonds
[function]
[call site]
02336
RDKit::ROMol::updatePropertyCache
[function]
[call site]
02337
RDKit::Chirality::assignAtomCIPRanks
[function]
[call site]
02338
PRECONDITION
[function]
[call site]
02339
size
[function]
[call site]
02340
size
[function]
[call site]
02341
RDKit::ROMol::getNumAtoms
[function]
[call site]
02342
size
[function]
[call site]
02343
resize
[function]
[call site]
02344
rows
[function]
[call site]
02345
cols
[function]
[call site]
02346
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02347
VERIFY
[function]
[call site]
02348
rows
[function]
[call site]
02349
MatrixReplacement::cols
[function]
[call site]
02350
matrix
[function]
[call site]
02351
VERIFY
[function]
[call site]
02352
rows
[function]
[call site]
02353
MatrixReplacement::cols
[function]
[call site]
02354
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02355
VERIFY
[function]
[call site]
02356
size
[function]
[call site]
02357
matrix
[function]
[call site]
02358
VERIFY
[function]
[call site]
02359
size
[function]
[call site]
02360
RDKit::ROMol::getNumAtoms
[function]
[call site]
02361
RDKit::Chirality::buildCIPInvariants
[function]
[call site]
02362
PRECONDITION
[function]
[call site]
02363
size
[function]
[call site]
02364
RDKit::ROMol::getNumAtoms
[function]
[call site]
02365
RDKit::make_query_atoms
[function]
[call site]
02366
getIsotope
[function]
[call site]
02367
getIsotope
[function]
[call site]
02368
RDKit::PeriodicTable::getTable
[function]
[call site]
02369
getAtomicNum
[function]
[call site]
02370
getPropIfPresent
[function]
[call site]
02371
RDKit::Chirality::iterateCIPRanks
[function]
[call site]
02372
PRECONDITION
[function]
[call site]
02373
size
[function]
[call site]
02374
RDKit::ROMol::getNumAtoms
[function]
[call site]
02375
PRECONDITION
[function]
[call site]
02376
size
[function]
[call site]
02377
RDKit::ROMol::getNumAtoms
[function]
[call site]
02378
reserve
[function]
[call site]
02379
std::vector::reserve
[function]
[call site]
02380
size
[function]
[call site]
02381
std::vector::emplace_back
[function]
[call site]
02382
BOOST_LOG
[function]
[call site]
02383
BOOST_LOG
[function]
[call site]
02384
push_back
[function]
[call site]
02385
static_cast<int>
[function]
[call site]
02386
std::sort
[function]
[call site]
02387
std::vector::begin
[function]
[call site]
02388
std::vector::end
[function]
[call site]
02389
RDKit::Chirality::findSegmentsToResort
[function]
[call site]
02390
std::vector<std::pair<int,
[call site]
02391
rdcast<unsigned
[call site]
02392
size
[function]
[call site]
02393
std::vector<SortableCIPReference>::front
[function]
[call site]
02394
size
[function]
[call site]
02395
std::vector<std::pair<int,
[call site]
02396
std::vector<std::pair<int,
[call site]
02397
std::vector<std::pair<int,
[call site]
02398
size
[function]
[call site]
02399
RDKit::Chirality::recomputeRanks
[function]
[call site]
02400
size
[function]
[call site]
02401
BOOST_LOG
[function]
[call site]
02402
BOOST_LOG
[function]
[call site]
02403
static_cast<int>
[function]
[call site]
02404
getAtomicNum
[function]
[call site]
02405
push_back
[function]
[call site]
02406
static_cast<int>
[function]
[call site]
02407
RDKit::Chirality::computeBondFeatures
[function]
[call site]
02408
resize
[function]
[call site]
02409
rows
[function]
[call site]
02410
cols
[function]
[call site]
02411
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02412
VERIFY
[function]
[call site]
02413
rows
[function]
[call site]
02414
MatrixReplacement::cols
[function]
[call site]
02415
matrix
[function]
[call site]
02416
VERIFY
[function]
[call site]
02417
rows
[function]
[call site]
02418
MatrixReplacement::cols
[function]
[call site]
02419
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02420
VERIFY
[function]
[call site]
02421
size
[function]
[call site]
02422
matrix
[function]
[call site]
02423
VERIFY
[function]
[call site]
02424
size
[function]
[call site]
02425
resize
[function]
[call site]
02426
rows
[function]
[call site]
02427
cols
[function]
[call site]
02428
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02429
VERIFY
[function]
[call site]
02430
rows
[function]
[call site]
02431
MatrixReplacement::cols
[function]
[call site]
02432
matrix
[function]
[call site]
02433
VERIFY
[function]
[call site]
02434
rows
[function]
[call site]
02435
MatrixReplacement::cols
[function]
[call site]
02436
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02437
VERIFY
[function]
[call site]
02438
size
[function]
[call site]
02439
matrix
[function]
[call site]
02440
VERIFY
[function]
[call site]
02441
size
[function]
[call site]
02442
ROMol::atomBonds
[function]
[call site]
02443
wrap_freefeat
[function]
[call site]
02444
RDKit::wrap
[function]
[call site]
02445
getBondType
[function]
[call site]
02446
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02447
getTwiceBondType
[function]
[call site]
02448
std::vector::empty
[function]
[call site]
02449
static_cast<unsigned
[call site]
02450
std::sort
[function]
[call site]
02451
JSMolList::insert
[function]
[call site]
02452
std::min
[function]
[call site]
02453
JSMolList::size
[function]
[call site]
02454
emplace
[function]
[call site]
02455
begin
[function]
[call site]
02456
RDDataManip::PyObjectManager::get
[function]
[call site]
02457
RDKit::ROMol::ROMol
[function]
[call site]
02458
JSMolList::size
[function]
[call site]
02459
boost::python::list_indexing_suite::append
[function]
[call site]
02460
hasQuery
[function]
[call site]
02461
JSMolList::insert
[function]
[call site]
02462
boost::python::list_indexing_suite::append
[function]
[call site]
02463
getTotalNumHs
[function]
[call site]
02464
std::sort
[function]
[call site]
02465
std::vector::begin
[function]
[call site]
02466
std::vector::begin
[function]
[call site]
02467
RDKit::Chirality::findSegmentsToResort
[function]
[call site]
02468
RDKit::Chirality::recomputeRanks
[function]
[call site]
02469
static_cast<unsigned
[call site]
02470
resize
[function]
[call site]
02471
BOOST_LOG
[function]
[call site]
02472
BOOST_LOG
[function]
[call site]
02473
RDKit::Chirality::debugVect
[function]
[call site]
02474
std::vector<T>::begin
[function]
[call site]
02475
std::vector<T>::end
[function]
[call site]
02476
BOOST_LOG
[function]
[call site]
02477
std::stringstream::str
[function]
[call site]
02478
RDKit::Canon::chiralRankMolAtoms
[function]
[call site]
02479
RDKit::ROMol::getNumAtoms
[function]
[call site]
02480
ROMol::getRingInfo
[function]
[call site]
02481
RDKit::MolOps::fastFindRings
[function]
[call site]
02482
ROMol::getRingInfo
[function]
[call site]
02483
ROMol::getRingInfo
[function]
[call site]
02484
ROMol::getRingInfo
[function]
[call site]
02485
resize
[function]
[call site]
02486
rows
[function]
[call site]
02487
cols
[function]
[call site]
02488
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02489
VERIFY
[function]
[call site]
02490
rows
[function]
[call site]
02491
MatrixReplacement::cols
[function]
[call site]
02492
matrix
[function]
[call site]
02493
VERIFY
[function]
[call site]
02494
rows
[function]
[call site]
02495
MatrixReplacement::cols
[function]
[call site]
02496
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02497
VERIFY
[function]
[call site]
02498
size
[function]
[call site]
02499
matrix
[function]
[call site]
02500
VERIFY
[function]
[call site]
02501
size
[function]
[call site]
02502
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02503
RDKit::MolOps::_DFS
[function]
[call site]
02504
PRECONDITION
[function]
[call site]
02505
PRECONDITION
[function]
[call site]
02506
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02507
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02508
std::vector<const
[call site]
02509
ROMol::atomNeighbors
[function]
[call site]
02510
getDegree
[function]
[call site]
02511
getIdx
[function]
[call site]
02512
RDKit::MolOps::_DFS
[function]
[call site]
02513
getIdx
[function]
[call site]
02514
std::find
[function]
[call site]
02515
std::vector<const
[call site]
02516
std::vector<const
[call site]
02517
std::vector<const
[call site]
02518
getIdx
[function]
[call site]
02519
RDKit::FMCS::push_back
[function]
[call site]
02520
getIdx
[function]
[call site]
02521
RDKit::FMCS::push_back
[function]
[call site]
02522
RDKit::FMCS::push_back
[function]
[call site]
02523
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02524
std::vector<const
[call site]
02525
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02526
FindRings::storeRingsInfo
[function]
[call site]
02527
FindRings::storeRingInfo
[function]
[call site]
02528
RingUtils::convertToBonds
[function]
[call site]
02529
ROMol::getRingInfo
[function]
[call site]
02530
resize
[function]
[call site]
02531
rows
[function]
[call site]
02532
cols
[function]
[call site]
02533
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02534
VERIFY
[function]
[call site]
02535
rows
[function]
[call site]
02536
MatrixReplacement::cols
[function]
[call site]
02537
matrix
[function]
[call site]
02538
VERIFY
[function]
[call site]
02539
rows
[function]
[call site]
02540
MatrixReplacement::cols
[function]
[call site]
02541
RDKit::MinimalLib::parse_int_array
[function]
[call site]
02542
VERIFY
[function]
[call site]
02543
size
[function]
[call site]
02544
matrix
[function]
[call site]
02545
VERIFY
[function]
[call site]
02546
size
[function]
[call site]
02547
RDKit::ROMol::getNumAtoms
[function]
[call site]
02548
RDKit::ROMol::getNumAtoms
[function]
[call site]
02549
RDKit::Canon::detail::initChiralCanonAtoms
[function]
[call site]
02550
RDKit::ROMol::getNumAtoms
[function]
[call site]
02551
basicInitCanonAtom
[function]
[call site]
02552
getChiralBonds
[function]
[call site]
02553
std::vector::front
[function]
[call site]
02554
std::make_unique<int[]>
[function]
[call site]
02555
RDKit::ROMol::getNumAtoms
[function]
[call site]
02556
RDKit::Canon::detail::rankWithFunctor
[function]
[call site]
02557
PRECONDITION
[function]
[call site]
02558
std::make_unique<int[]>
[function]
[call site]
02559
std::make_unique<int[]>
[function]
[call site]
02560
std::make_unique<int[]>
[function]
[call site]
02561
memset
[function]
[call site]
02562
RDDataManip::PyObjectManager::get
[function]
[call site]
02563
std::make_unique<char[]>
[function]
[call site]
02564
memset
[function]
[call site]
02565
RDDataManip::PyObjectManager::get
[function]
[call site]
02566
CreateSinglePartition
[function]
[call site]
02567
RDDataManip::PyObjectManager::get
[function]
[call site]
02568
RDKit::ROMol::getNumAtoms
[function]
[call site]
02569
ActivatePartitions
[function]
[call site]
02570
RDDataManip::PyObjectManager::get
[function]
[call site]
02571
RDDataManip::PyObjectManager::get
[function]
[call site]
02572
RDDataManip::PyObjectManager::get
[function]
[call site]
02573
RDKit::ROMol::getNumAtoms
[function]
[call site]
02574
RefinePartitions
[function]
[call site]
02575
RDDataManip::PyObjectManager::get
[function]
[call site]
02576
RDDataManip::PyObjectManager::get
[function]
[call site]
02577
RDDataManip::PyObjectManager::get
[function]
[call site]
02578
RDDataManip::PyObjectManager::get
[function]
[call site]
02579
RDKit::ROMol::getNumAtoms
[function]
[call site]
02580
ActivatePartitions
[function]
[call site]
02581
RDDataManip::PyObjectManager::get
[function]
[call site]
02582
RDDataManip::PyObjectManager::get
[function]
[call site]
02583
RDDataManip::PyObjectManager::get
[function]
[call site]
02584
RefinePartitions
[function]
[call site]
02585
RDDataManip::PyObjectManager::get
[function]
[call site]
02586
RDDataManip::PyObjectManager::get
[function]
[call site]
02587
RDDataManip::PyObjectManager::get
[function]
[call site]
02588
RDDataManip::PyObjectManager::get
[function]
[call site]
02589
RDKit::ROMol::getNumAtoms
[function]
[call site]
02590
ROMol::getRingInfo
[function]
[call site]
02591
RDKit::isInitialized
[function]
[call site]
02592
RDKit::RingInfo::numAtomRings
[function]
[call site]
02593
RDKit::isInitialized
[function]
[call site]
02594
RDKit::RingInfo::numAtomRings
[function]
[call site]
02595
static_cast<float>
[function]
[call site]
02596
compareRingAtomsConcerningNumNeighbors
[function]
[call site]
02597
ActivatePartitions
[function]
[call site]
02598
RDDataManip::PyObjectManager::get
[function]
[call site]
02599
RDDataManip::PyObjectManager::get
[function]
[call site]
02600
RDDataManip::PyObjectManager::get
[function]
[call site]
02601
RefinePartitions
[function]
[call site]
02602
RDDataManip::PyObjectManager::get
[function]
[call site]
02603
RDDataManip::PyObjectManager::get
[function]
[call site]
02604
RDDataManip::PyObjectManager::get
[function]
[call site]
02605
RDDataManip::PyObjectManager::get
[function]
[call site]
02606
RDKit::ROMol::getNumAtoms
[function]
[call site]
02607
BreakTies
[function]
[call site]
02608
RDDataManip::PyObjectManager::get
[function]
[call site]
02609
RDDataManip::PyObjectManager::get
[function]
[call site]
02610
RDDataManip::PyObjectManager::get
[function]
[call site]
02611
RDDataManip::PyObjectManager::get
[function]
[call site]
02612
RDKit::ROMol::getNumAtoms
[function]
[call site]
02613
RDDataManip::PyObjectManager::get
[function]
[call site]
02614
RDKit::ROMol::getNumAtoms
[function]
[call site]
02615
ROMol::getRingInfo
[function]
[call site]
02616
setProp
[function]
[call site]
02617
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02618
const_cast<Bond
[call site]
02619
static_cast<const
[call site]
02620
BOOST_LOG
[function]
[call site]
02621
RWMol*::atomBonds
[function]
[call site]
02622
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02623
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02624
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02625
RDKit::Bond::getOtherAtomIdx
[function]
[call site]
02626
PRECONDITION
[function]
[call site]
02627
std::make_pair
[function]
[call site]
02628
BOOST_LOG
[function]
[call site]
02629
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02630
auto::getBeginAtomIdx
[function]
[call site]
02631
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02632
auto::getBeginAtomIdx
[function]
[call site]
02633
RDKit::FMCS::push_back
[function]
[call site]
02634
RDKit::FMCS::push_back
[function]
[call site]
02635
back
[function]
[call site]
02636
std::make_pair
[function]
[call site]
02637
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02638
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02639
RDKit::FMCS::push_back
[function]
[call site]
02640
std::make_pair
[function]
[call site]
02641
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02642
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02643
findBondPairs
[function]
[call site]
02644
findBondPairs
[function]
[call site]
02645
auto::getBeginAtomIdx
[function]
[call site]
02646
auto::getBeginAtomIdx
[function]
[call site]
02647
auto::setStereo
[function]
[call site]
02648
RDKit::FMCS::push_back
[function]
[call site]
02649
std::make_pair
[function]
[call site]
02650
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02651
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02652
RDKit::FMCS::push_back
[function]
[call site]
02653
std::make_pair
[function]
[call site]
02654
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02655
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02656
auto::setStereo
[function]
[call site]
02657
RDKit::FMCS::push_back
[function]
[call site]
02658
std::make_pair
[function]
[call site]
02659
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02660
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02661
RDKit::FMCS::push_back
[function]
[call site]
02662
std::make_pair
[function]
[call site]
02663
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02664
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02665
auto::setStereo
[function]
[call site]
02666
auto::setStereo
[function]
[call site]
02667
auto::getStereoAtoms
[function]
[call site]
02668
auto::getStereoAtoms
[function]
[call site]
02669
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02670
RDKit::Atom::getDegree
[function]
[call site]
02671
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02672
std::list::push_back
[function]
[call site]
02673
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02674
RDKit::Atom::getPerturbationOrder
[function]
[call site]
02675
getOwningMol
[function]
[call site]
02676
RDKit::FMCS::push_back
[function]
[call site]
02677
RDKit::FMCS::push_back
[function]
[call site]
02678
back
[function]
[call site]
02679
getIdx
[function]
[call site]
02680
static_cast<int>
[function]
[call site]
02681
countSwapsToInterconvert
[function]
[call site]
02682
Atom*::setChiralTag
[function]
[call site]
02683
Atom*::setChiralTag
[function]
[call site]
02684
RDKit::Bond::invertChirality
[function]
[call site]
02685
getStereo
[function]
[call site]
02686
setStereo
[function]
[call site]
02687
setStereo
[function]
[call site]
02688
BOOST_LOG
[function]
[call site]
02689
BOOST_LOG
[function]
[call site]
02690
RDKit::assignBondDirs
[function]
[call site]
02691
std::set::insert
[function]
[call site]
02692
std::set::insert
[function]
[call site]
02693
std::set::insert
[function]
[call site]
02694
std::set::insert
[function]
[call site]
02695
std::set::empty
[function]
[call site]
02696
RDPickers::empty
[function]
[call site]
02697
RDPickers::empty
[function]
[call site]
02698
RDKit::ConcurrentQueue<E>::push
[function]
[call site]
02699
wait
[function]
[call site]
02700
at
[function]
[call site]
02701
notify_all
[function]
[call site]
02702
std::make_pair
[function]
[call site]
02703
std::set::begin
[function]
[call site]
02704
Eigen::internal::tuple_impl::tie
[function]
[call site]
02705
RDKit::FMCS::front
[function]
[call site]
02706
RDKit::FMCS::front
[function]
[call site]
02707
RDKit::ConcurrentQueue<E>::pop
[function]
[call site]
02708
wait
[function]
[call site]
02709
at
[function]
[call site]
02710
notify_all
[function]
[call site]
02711
RDKit::ROMol::getBondWithIdx
[function]
[call site]
02712
const_cast<Bond
[call site]
02713
static_cast<const
[call site]
02714
RDKit::Atropisomers::getBondDir
[function]
[call site]
02715
RDKit::Atropisomers::getBondDir
[function]
[call site]
02716
RDKit::QueryBond::setBondDir
[function]
[call site]
02717
std::set::find
[function]
[call site]
02718
std::set::end
[function]
[call site]
02719
std::set::erase
[function]
[call site]
02720
RDKit::ROMol::getBondWithIdx
[function]
[call site]
02721
RDKit::Atropisomers::getBondDir
[function]
[call site]
02722
RDKit::Atropisomers::getBondDir
[function]
[call site]
02723
RDKit::ConcurrentQueue<E>::push
[function]
[call site]
02724
std::make_pair
[function]
[call site]
02725
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02726
BOOST_LOG
[function]
[call site]
02727
FreeStructFromINCHI
[function]
[call site]
02728
RDKit::cleanUp
[function]
[call site]
02729
RDKit::ROMol::beginAtoms
[function]
[call site]
02730
AtomIterator
[function]
[call site]
02731
RDKit::ROMol::endAtoms
[function]
[call site]
02732
AtomIterator
[function]
[call site]
02733
RDKit::ROMol::getNumAtoms
[function]
[call site]
02734
getAtomicNum
[function]
[call site]
02735
calcExplicitValence
[function]
[call site]
02736
RDKit::_Valence4NCleanUp1
[function]
[call site]
02737
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02738
RDKit::MolOps::getFormalCharge
[function]
[call site]
02739
RDKit::Atom::calcExplicitValence
[function]
[call site]
02740
calculateExplicitValence
[function]
[call site]
02741
Atom*::setAtomicNum
[function]
[call site]
02742
Atom*::setFormalCharge
[function]
[call site]
02743
RDKit::RWMol
[function]
[call site]
02744
RDKit::ROMol::addAtom
[function]
[call site]
02745
PRECONDITION
[function]
[call site]
02746
PRECONDITION
[function]
[call site]
02747
Atom*::hasOwningMol
[function]
[call site]
02748
Atom*::getOwningMol
[function]
[call site]
02749
RDKit::QueryBond::copy
[function]
[call site]
02750
RDKit::Conformer::setOwningMol
[function]
[call site]
02751
boost::add_vertex
[function]
[call site]
02752
Atom*::setIdx
[function]
[call site]
02753
replaceAtomBookmark
[function]
[call site]
02754
setAtomPos
[function]
[call site]
02755
RDGeom::Point3D
[function]
[call site]
02756
rdcast<unsigned
[call site]
02757
RDKit::Atom::Atom
[function]
[call site]
02758
RDKit::ROMol::addAtom
[function]
[call site]
02759
RDKit::Atom::Atom
[function]
[call site]
02760
RDKit::ROMol::addAtom
[function]
[call site]
02761
RDKit::Atom::Atom
[function]
[call site]
02762
RDKit::ROMol::addAtom
[function]
[call site]
02763
RDKit::Atom::Atom
[function]
[call site]
02764
RDKit::ROMol::addAtom
[function]
[call site]
02765
RDKit::Atom::Atom
[function]
[call site]
02766
RDKit::ROMol::addBond
[function]
[call site]
02767
PRECONDITION
[function]
[call site]
02768
PRECONDITION
[function]
[call site]
02769
Bond*::hasOwningMol
[function]
[call site]
02770
Bond*::getOwningMol
[function]
[call site]
02771
URANGE_CHECK
[function]
[call site]
02772
Bond*::getBeginAtomIdx
[function]
[call site]
02773
RDKit::ROMol::getNumAtoms
[function]
[call site]
02774
URANGE_CHECK
[function]
[call site]
02775
Bond*::getEndAtomIdx
[function]
[call site]
02776
RDKit::ROMol::getNumAtoms
[function]
[call site]
02777
PRECONDITION
[function]
[call site]
02778
Bond*::getBeginAtomIdx
[function]
[call site]
02779
Bond*::getEndAtomIdx
[function]
[call site]
02780
PRECONDITION
[function]
[call site]
02781
RDKit::Chirality::detail::pickBondToWedge
[function]
[call site]
02782
Bond*::getBeginAtomIdx
[function]
[call site]
02783
Bond*::getEndAtomIdx
[function]
[call site]
02784
RDKit::QueryBond::copy
[function]
[call site]
02785
RDKit::Conformer::setOwningMol
[function]
[call site]
02786
CHECK_INVARIANT
[function]
[call site]
02787
Bond*::setIdx
[function]
[call site]
02788
RDKit::ROMol::addBond
[function]
[call site]
02789
RDKit::ROMol::addBond
[function]
[call site]
02790
RDKit::ROMol::addBond
[function]
[call site]
02791
RDKit::ROMol::addBond
[function]
[call site]
02792
RDKit::SubstructMatch
[function]
[call site]
02793
size
[function]
[call site]
02794
Atom*::setAtomicNum
[function]
[call site]
02795
Atom*::setFormalCharge
[function]
[call site]
02796
DemoContainer::begin
[function]
[call site]
02797
DemoContainer::begin
[function]
[call site]
02798
boost::python::list_indexing_suite::append
[function]
[call site]
02799
push_back
[function]
[call site]
02800
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02801
const_cast<Bond
[call site]
02802
static_cast<const
[call site]
02803
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02804
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02805
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02806
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02807
Atom*::setAtomicNum
[function]
[call site]
02808
Atom*::setFormalCharge
[function]
[call site]
02809
getFormalCharge
[function]
[call site]
02810
RDKit::_Valence4NCleanUp2
[function]
[call site]
02811
RDKit::findAlternatingBonds
[function]
[call site]
02812
std::set<int>::clear
[function]
[call site]
02813
std::stack<Bond
[call site]
02814
std::stack<Bond
[call site]
02815
std::set<int>::insert
[function]
[call site]
02816
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02817
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02818
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02819
RDKit::MolOps::getFormalCharge
[function]
[call site]
02820
size
[function]
[call site]
02821
size
[function]
[call site]
02822
std::stack<Bond
[call site]
02823
std::stack<Bond
[call site]
02824
std::stack<Bond
[call site]
02825
Eigen::internal::tuple_impl::tie
[function]
[call site]
02826
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
02827
PRECONDITION
[function]
[call site]
02828
PRECONDITION
[function]
[call site]
02829
Atom*::getOwningMol
[function]
[call site]
02830
boost::adjacent_vertices
[function]
[call site]
02831
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02832
std::set<int>::find
[function]
[call site]
02833
std::set<int>::end
[function]
[call site]
02834
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02835
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
02836
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02837
RDKit::findAlternatingBonds
[function]
[call site]
02838
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02839
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02840
RDKit::findAlternatingBonds
[function]
[call site]
02841
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02842
std::stack<Bond
[call site]
02843
std::stack::top
[function]
[call site]
02844
Atom*::setFormalCharge
[function]
[call site]
02845
Atom*::setFormalCharge
[function]
[call site]
02846
getFormalCharge
[function]
[call site]
02847
getIsAromatic
[function]
[call site]
02848
setIsAromatic
[function]
[call site]
02849
calcExplicitValence
[function]
[call site]
02850
RDKit::_Valence5NCleanUp6
[function]
[call site]
02851
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02852
RDKit::MolOps::getFormalCharge
[function]
[call site]
02853
RDKit::Atom::calcExplicitValence
[function]
[call site]
02854
Atom*::setAtomicNum
[function]
[call site]
02855
RDKit::RWMol
[function]
[call site]
02856
RDKit::ROMol::addAtom
[function]
[call site]
02857
RDKit::Atom::Atom
[function]
[call site]
02858
RDKit::ROMol::addAtom
[function]
[call site]
02859
RDKit::Atom::Atom
[function]
[call site]
02860
RDKit::ROMol::addAtom
[function]
[call site]
02861
RDKit::Atom::Atom
[function]
[call site]
02862
RDKit::ROMol::addAtom
[function]
[call site]
02863
RDKit::Atom::Atom
[function]
[call site]
02864
RDKit::ROMol::addAtom
[function]
[call site]
02865
RDKit::Atom::Atom
[function]
[call site]
02866
RDKit::ROMol::addAtom
[function]
[call site]
02867
RDKit::Atom::Atom
[function]
[call site]
02868
RDKit::ROMol::addAtom
[function]
[call site]
02869
RDKit::Atom::Atom
[function]
[call site]
02870
RDKit::ROMol::addBond
[function]
[call site]
02871
RDKit::ROMol::addBond
[function]
[call site]
02872
RDKit::ROMol::addBond
[function]
[call site]
02873
RDKit::ROMol::addBond
[function]
[call site]
02874
RDKit::ROMol::addBond
[function]
[call site]
02875
RDKit::ROMol::addBond
[function]
[call site]
02876
RDKit::ROMol::addBond
[function]
[call site]
02877
RDKit::SubstructMatch
[function]
[call site]
02878
size
[function]
[call site]
02879
Atom*::setAtomicNum
[function]
[call site]
02880
DemoContainer::begin
[function]
[call site]
02881
boost::python::list_indexing_suite::append
[function]
[call site]
02882
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02883
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02884
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02885
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02886
Atom*::setAtomicNum
[function]
[call site]
02887
Atom*::setFormalCharge
[function]
[call site]
02888
RDKit::_Valence5NCleanUp7
[function]
[call site]
02889
RDKit::findAlternatingBonds
[function]
[call site]
02890
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02891
RDKit::MolOps::getFormalCharge
[function]
[call site]
02892
RDKit::Atom::calcExplicitValence
[function]
[call site]
02893
Atom*::setAtomicNum
[function]
[call site]
02894
RDKit::RWMol
[function]
[call site]
02895
RDKit::ROMol::addAtom
[function]
[call site]
02896
RDKit::Atom::Atom
[function]
[call site]
02897
RDKit::ROMol::addAtom
[function]
[call site]
02898
RDKit::Atom::Atom
[function]
[call site]
02899
RDKit::ROMol::addAtom
[function]
[call site]
02900
RDKit::Atom::Atom
[function]
[call site]
02901
RDKit::ROMol::addAtom
[function]
[call site]
02902
RDKit::Atom::Atom
[function]
[call site]
02903
RDKit::ROMol::addAtom
[function]
[call site]
02904
RDKit::Atom::Atom
[function]
[call site]
02905
RDKit::ROMol::addAtom
[function]
[call site]
02906
RDKit::Atom::Atom
[function]
[call site]
02907
RDKit::ROMol::addAtom
[function]
[call site]
02908
RDKit::Atom::Atom
[function]
[call site]
02909
RDKit::ROMol::addBond
[function]
[call site]
02910
RDKit::ROMol::addBond
[function]
[call site]
02911
RDKit::ROMol::addBond
[function]
[call site]
02912
RDKit::ROMol::addBond
[function]
[call site]
02913
RDKit::ROMol::addBond
[function]
[call site]
02914
RDKit::ROMol::addBond
[function]
[call site]
02915
RDKit::ROMol::addBond
[function]
[call site]
02916
RDKit::SubstructMatch
[function]
[call site]
02917
size
[function]
[call site]
02918
Atom*::setAtomicNum
[function]
[call site]
02919
DemoContainer::begin
[function]
[call site]
02920
boost::python::list_indexing_suite::append
[function]
[call site]
02921
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02922
std::stack::empty
[function]
[call site]
02923
std::stack::top
[function]
[call site]
02924
RDKit::SubstanceGroup::getBondType
[function]
[call site]
02925
RDKit::QueryBond::setBondType
[function]
[call site]
02926
makeBondOrderEqualsQuery
[function]
[call site]
02927
RDKit::QueryBond::setBondType
[function]
[call site]
02928
std::stack::pop
[function]
[call site]
02929
Atom*::setFormalCharge
[function]
[call site]
02930
Atom*::setAtomicNum
[function]
[call site]
02931
RDKit::_Valence5NCleanUp8
[function]
[call site]
02932
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02933
RDKit::MolOps::getFormalCharge
[function]
[call site]
02934
RDKit::Atom::calcExplicitValence
[function]
[call site]
02935
Atom*::setAtomicNum
[function]
[call site]
02936
RDKit::RWMol
[function]
[call site]
02937
RDKit::ROMol::addAtom
[function]
[call site]
02938
RDKit::Atom::Atom
[function]
[call site]
02939
RDKit::ROMol::addAtom
[function]
[call site]
02940
RDKit::Atom::Atom
[function]
[call site]
02941
RDKit::ROMol::addAtom
[function]
[call site]
02942
RDKit::Atom::Atom
[function]
[call site]
02943
RDKit::ROMol::addAtom
[function]
[call site]
02944
RDKit::Atom::Atom
[function]
[call site]
02945
RDKit::ROMol::addAtom
[function]
[call site]
02946
RDKit::Atom::Atom
[function]
[call site]
02947
RDKit::ROMol::addAtom
[function]
[call site]
02948
RDKit::Atom::Atom
[function]
[call site]
02949
RDKit::ROMol::addBond
[function]
[call site]
02950
RDKit::ROMol::addBond
[function]
[call site]
02951
RDKit::ROMol::addBond
[function]
[call site]
02952
RDKit::ROMol::addBond
[function]
[call site]
02953
RDKit::ROMol::addBond
[function]
[call site]
02954
RDKit::ROMol::addBond
[function]
[call site]
02955
RDKit::SubstructMatch
[function]
[call site]
02956
size
[function]
[call site]
02957
Atom*::setAtomicNum
[function]
[call site]
02958
DemoContainer::begin
[function]
[call site]
02959
boost::python::list_indexing_suite::append
[function]
[call site]
02960
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02961
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02962
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02963
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02964
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
02965
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
02966
URANGE_CHECK
[function]
[call site]
02967
RDKit::ROMol::getNumAtoms
[function]
[call site]
02968
boost::vertex
[function]
[call site]
02969
POSTCONDITION
[function]
[call site]
02970
Atom*::setAtomicNum
[function]
[call site]
02971
Atom*::setFormalCharge
[function]
[call site]
02972
RDKit::_Valence5NCleanUp9
[function]
[call site]
02973
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
02974
RDKit::MolOps::getFormalCharge
[function]
[call site]
02975
RDKit::Atom::calcExplicitValence
[function]
[call site]
02976
Atom*::setAtomicNum
[function]
[call site]
02977
RDKit::RWMol
[function]
[call site]
02978
RDKit::ROMol::addAtom
[function]
[call site]
02979
RDKit::Atom::Atom
[function]
[call site]
02980
RDKit::ROMol::addAtom
[function]
[call site]
02981
RDKit::Atom::Atom
[function]
[call site]
02982
RDKit::ROMol::addAtom
[function]
[call site]
02983
RDKit::Atom::Atom
[function]
[call site]
02984
RDKit::ROMol::addAtom
[function]
[call site]
02985
RDKit::Atom::Atom
[function]
[call site]
02986
RDKit::ROMol::addAtom
[function]
[call site]
02987
RDKit::Atom::Atom
[function]
[call site]
02988
RDKit::ROMol::addAtom
[function]
[call site]
02989
RDKit::Atom::Atom
[function]
[call site]
02990
RDKit::ROMol::addBond
[function]
[call site]
02991
RDKit::ROMol::addBond
[function]
[call site]
02992
RDKit::ROMol::addBond
[function]
[call site]
02993
RDKit::ROMol::addBond
[function]
[call site]
02994
RDKit::ROMol::addBond
[function]
[call site]
02995
RDKit::ROMol::addBond
[function]
[call site]
02996
RDKit::SubstructMatch
[function]
[call site]
02997
size
[function]
[call site]
02998
Atom*::setAtomicNum
[function]
[call site]
02999
DemoContainer::begin
[function]
[call site]
03000
boost::python::list_indexing_suite::append
[function]
[call site]
03001
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03002
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03003
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03004
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03005
Atom*::setAtomicNum
[function]
[call site]
03006
Atom*::setFormalCharge
[function]
[call site]
03007
RDKit::_Valence5NCleanUpA
[function]
[call site]
03008
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03009
RDKit::MolOps::getFormalCharge
[function]
[call site]
03010
RDKit::Atom::calcExplicitValence
[function]
[call site]
03011
RDKit::RWMol
[function]
[call site]
03012
RDKit::ROMol::addAtom
[function]
[call site]
03013
RDKit::Atom::Atom
[function]
[call site]
03014
RDKit::ROMol::addAtom
[function]
[call site]
03015
RDKit::Atom::Atom
[function]
[call site]
03016
RDKit::ROMol::addBond
[function]
[call site]
03017
RDKit::SubstructMatch
[function]
[call site]
03018
size
[function]
[call site]
03019
static_cast<int>
[function]
[call site]
03020
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03021
static_cast<int>
[function]
[call site]
03022
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03023
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03024
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03025
RDKit::findAlternatingBonds
[function]
[call site]
03026
std::stack::empty
[function]
[call site]
03027
size
[function]
[call site]
03028
size
[function]
[call site]
03029
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03030
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03031
std::stack::empty
[function]
[call site]
03032
std::stack::empty
[function]
[call site]
03033
std::stack::top
[function]
[call site]
03034
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03035
RDKit::QueryBond::setBondType
[function]
[call site]
03036
RDKit::QueryBond::setBondType
[function]
[call site]
03037
std::stack::pop
[function]
[call site]
03038
Atom*::setFormalCharge
[function]
[call site]
03039
RDKit::Atom::calcExplicitValence
[function]
[call site]
03040
RDKit::_Valence5NCleanUp1
[function]
[call site]
03041
RDKit::findAlternatingBonds
[function]
[call site]
03042
Atom*::setFormalCharge
[function]
[call site]
03043
RDKit::Atom::calcExplicitValence
[function]
[call site]
03044
std::stack::empty
[function]
[call site]
03045
std::stack::top
[function]
[call site]
03046
std::stack::top
[function]
[call site]
03047
std::stack::top
[function]
[call site]
03048
std::stack::pop
[function]
[call site]
03049
Atom*::setFormalCharge
[function]
[call site]
03050
RDKit::_Valence5NCleanUp2
[function]
[call site]
03051
RDKit::findAlternatingBonds
[function]
[call site]
03052
std::stack::top
[function]
[call site]
03053
RDKit::QueryBond::setBondType
[function]
[call site]
03054
Bond*::getBeginAtomIdx
[function]
[call site]
03055
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03056
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03057
Bond*::getEndAtomIdx
[function]
[call site]
03058
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03059
Bond*::getBeginAtomIdx
[function]
[call site]
03060
std::stack::pop
[function]
[call site]
03061
std::stack::top
[function]
[call site]
03062
Atom*::setFormalCharge
[function]
[call site]
03063
RDKit::Atom::calcExplicitValence
[function]
[call site]
03064
RDKit::Atom::calcExplicitValence
[function]
[call site]
03065
RDKit::_Valence5NCleanUp3
[function]
[call site]
03066
RDKit::findAlternatingBonds
[function]
[call site]
03067
RDKit::findAlternatingBonds
[function]
[call site]
03068
Atom*::setFormalCharge
[function]
[call site]
03069
RDKit::Atom::calcExplicitValence
[function]
[call site]
03070
std::stack::top
[function]
[call site]
03071
Atom*::setFormalCharge
[function]
[call site]
03072
RDKit::Atom::calcExplicitValence
[function]
[call site]
03073
RDKit::_Valence5NCleanUp4
[function]
[call site]
03074
Eigen::internal::tuple_impl::tie
[function]
[call site]
03075
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03076
PRECONDITION
[function]
[call site]
03077
PRECONDITION
[function]
[call site]
03078
Atom*::getOwningMol
[function]
[call site]
03079
boost::adjacent_vertices
[function]
[call site]
03080
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03081
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03082
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03083
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03084
RDKit::MolOps::getFormalCharge
[function]
[call site]
03085
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03086
setFormalCharge
[function]
[call site]
03087
setFormalCharge
[function]
[call site]
03088
setBondType
[function]
[call site]
03089
setBondType
[function]
[call site]
03090
Eigen::internal::tuple_impl::tie
[function]
[call site]
03091
RDKit::ROMol::getVertices
[function]
[call site]
03092
boost::vertices
[function]
[call site]
03093
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03094
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03095
RDKit::MolOps::getFormalCharge
[function]
[call site]
03096
RDKit::ROMol::beginAtoms
[function]
[call site]
03097
RDKit::ROMol::endAtoms
[function]
[call site]
03098
RDKit::MolOps::getFormalCharge
[function]
[call site]
03099
Eigen::internal::tuple_impl::tie
[function]
[call site]
03100
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03101
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03102
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03103
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03104
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03105
RDKit::MolOps::getFormalCharge
[function]
[call site]
03106
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03107
Atom*::setFormalCharge
[function]
[call site]
03108
Atom*::setFormalCharge
[function]
[call site]
03109
RDKit::QueryBond::setBondType
[function]
[call site]
03110
Atom*::setFormalCharge
[function]
[call site]
03111
RDKit::_Valence5NCleanUp5
[function]
[call site]
03112
PRECONDITION
[function]
[call site]
03113
RDKit::findAlternatingBonds
[function]
[call site]
03114
RDKit::findAlternatingBonds
[function]
[call site]
03115
CHECK_INVARIANT
[function]
[call site]
03116
getFormalCharge
[function]
[call site]
03117
setFormalCharge
[function]
[call site]
03118
setNumExplicitHs
[function]
[call site]
03119
Atom*::setFormalCharge
[function]
[call site]
03120
empty
[function]
[call site]
03121
top
[function]
[call site]
03122
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03123
RDKit::QueryBond::setBondType
[function]
[call site]
03124
RDKit::QueryBond::setBondType
[function]
[call site]
03125
pop
[function]
[call site]
03126
Atom*::setNumExplicitHs
[function]
[call site]
03127
Atom*::setFormalCharge
[function]
[call site]
03128
setFormalCharge
[function]
[call site]
03129
calcExplicitValence
[function]
[call site]
03130
RDKit::Atom::calcExplicitValence
[function]
[call site]
03131
RDKit::_Valence5NCleanUp5
[function]
[call site]
03132
RDKit::_Valence5NCleanUp5
[function]
[call site]
03133
RDKit::_Valence5NCleanUp5
[function]
[call site]
03134
RDKit::_Valence5NCleanUpB
[function]
[call site]
03135
RDKit::findAlternatingBonds
[function]
[call site]
03136
Atom*::setFormalCharge
[function]
[call site]
03137
RDKit::Atom::calcExplicitValence
[function]
[call site]
03138
std::stack::top
[function]
[call site]
03139
Atom*::setFormalCharge
[function]
[call site]
03140
RDKit::Atom::calcExplicitValence
[function]
[call site]
03141
setIsAromatic
[function]
[call site]
03142
calcExplicitValence
[function]
[call site]
03143
RDKit::_Valence8ClCleanUp1
[function]
[call site]
03144
RDKit::Atom::calcExplicitValence
[function]
[call site]
03145
RDKit::MolOps::getFormalCharge
[function]
[call site]
03146
Eigen::internal::tuple_impl::tie
[function]
[call site]
03147
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03148
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03149
Atom*::setFormalCharge
[function]
[call site]
03150
Eigen::internal::tuple_impl::tie
[function]
[call site]
03151
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03152
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03153
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03154
RDKit::QueryBond::setBondType
[function]
[call site]
03155
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03156
Atom*::setFormalCharge
[function]
[call site]
03157
RDKit::Atom::calcExplicitValence
[function]
[call site]
03158
RDKit::Atom::calcExplicitValence
[function]
[call site]
03159
calcExplicitValence
[function]
[call site]
03160
RDKit::_Valence5ClCleanUp1
[function]
[call site]
03161
RDKit::Atom::calcExplicitValence
[function]
[call site]
03162
RDKit::MolOps::getFormalCharge
[function]
[call site]
03163
RDKit::findAlternatingBonds
[function]
[call site]
03164
std::stack::top
[function]
[call site]
03165
Atom*::setFormalCharge
[function]
[call site]
03166
Atom*::setFormalCharge
[function]
[call site]
03167
RDKit::Atom::calcExplicitValence
[function]
[call site]
03168
calcExplicitValence
[function]
[call site]
03169
RDKit::_Valence3ClCleanUp1
[function]
[call site]
03170
RDKit::Atom::calcExplicitValence
[function]
[call site]
03171
RDKit::MolOps::getFormalCharge
[function]
[call site]
03172
RDKit::findAlternatingBonds
[function]
[call site]
03173
std::stack::top
[function]
[call site]
03174
RDKit::Atom::calcExplicitValence
[function]
[call site]
03175
calcExplicitValence
[function]
[call site]
03176
RDKit::_Valence7SCleanUp1
[function]
[call site]
03177
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03178
RDKit::MolOps::getFormalCharge
[function]
[call site]
03179
RDKit::Atom::calcExplicitValence
[function]
[call site]
03180
Eigen::internal::tuple_impl::tie
[function]
[call site]
03181
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03182
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03183
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03184
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03185
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03186
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03187
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03188
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03189
Atom*::setFormalCharge
[function]
[call site]
03190
Atom*::setFormalCharge
[function]
[call site]
03191
RDKit::Atom::calcExplicitValence
[function]
[call site]
03192
RDKit::Atom::calcExplicitValence
[function]
[call site]
03193
RDKit::_Valence7SCleanUp2
[function]
[call site]
03194
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03195
RDKit::MolOps::getFormalCharge
[function]
[call site]
03196
RDKit::Atom::calcExplicitValence
[function]
[call site]
03197
RDKit::findAlternatingBonds
[function]
[call site]
03198
std::stack::empty
[function]
[call site]
03199
std::stack::top
[function]
[call site]
03200
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03201
RDKit::QueryBond::setBondType
[function]
[call site]
03202
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03203
RDKit::QueryBond::setBondType
[function]
[call site]
03204
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03205
RDKit::QueryBond::setBondType
[function]
[call site]
03206
std::stack::pop
[function]
[call site]
03207
Atom*::setFormalCharge
[function]
[call site]
03208
RDKit::Atom::calcExplicitValence
[function]
[call site]
03209
RDKit::_Valence7SCleanUp3
[function]
[call site]
03210
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03211
RDKit::MolOps::getFormalCharge
[function]
[call site]
03212
RDKit::Atom::calcExplicitValence
[function]
[call site]
03213
RDKit::findAlternatingBonds
[function]
[call site]
03214
std::stack::top
[function]
[call site]
03215
Atom*::setFormalCharge
[function]
[call site]
03216
Atom*::setFormalCharge
[function]
[call site]
03217
RDKit::Atom::calcExplicitValence
[function]
[call site]
03218
RDKit::_Valence8SCleanUp1
[function]
[call site]
03219
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03220
RDKit::MolOps::getFormalCharge
[function]
[call site]
03221
RDKit::Atom::calcExplicitValence
[function]
[call site]
03222
RDKit::findAlternatingBonds
[function]
[call site]
03223
std::stack::empty
[function]
[call site]
03224
std::stack::top
[function]
[call site]
03225
std::stack::top
[function]
[call site]
03226
std::stack::top
[function]
[call site]
03227
std::stack::pop
[function]
[call site]
03228
Atom*::setFormalCharge
[function]
[call site]
03229
RDKit::Atom::calcExplicitValence
[function]
[call site]
03230
Atom*::setNumExplicitHs
[function]
[call site]
03231
Atom*::setFormalCharge
[function]
[call site]
03232
RDKit::Atom::calcExplicitValence
[function]
[call site]
03233
calcExplicitValence
[function]
[call site]
03234
RDKit::_Valence8SCleanUp1
[function]
[call site]
03235
calcExplicitValence
[function]
[call site]
03236
getFormalCharge
[function]
[call site]
03237
getDegree
[function]
[call site]
03238
Eigen::internal::tuple_impl::tie
[function]
[call site]
03239
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03240
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03241
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03242
getIdx
[function]
[call site]
03243
RDKit::MolOps::removeHs
[function]
[call site]
03244
RDKit::make_query_atoms
[function]
[call site]
03245
getAtomicNum
[function]
[call site]
03246
getIsotope
[function]
[call site]
03247
RDKit::MolOps::removeHs
[function]
[call site]
03248
RDKit::make_query_atoms
[function]
[call site]
03249
updatePropertyCache
[function]
[call site]
03250
getIsoMap
[function]
[call site]
03251
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03252
RDKit::ROMol::getNumAtoms
[function]
[call site]
03253
RDKit::make_query_atoms
[function]
[call site]
03254
RDKit::MolOps::shouldRemoveH
[function]
[call site]
03255
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03256
RDKit::ROMol::hasQuery
[function]
[call site]
03257
RDKit::Atom::getDegree
[function]
[call site]
03258
BOOST_LOG
[function]
[call site]
03259
RDKit::Atom::getDegree
[function]
[call site]
03260
Atom*::getIsotope
[function]
[call site]
03261
RDKit::RDProps::hasProp
[function]
[call site]
03262
Atom*::getAtomMapNum
[function]
[call site]
03263
getSubstanceGroups
[function]
[call site]
03264
getBonds
[function]
[call site]
03265
getBondType
[function]
[call site]
03266
RDKit::ROMol::getBondWithIdx
[function]
[call site]
03267
RDKit::Bond::getBeginAtom
[function]
[call site]
03268
RDKit::Bond::getEndAtom
[function]
[call site]
03269
getAttachPoints
[function]
[call site]
03270
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03271
getCStates
[function]
[call site]
03272
RDKit::ROMol::getBondWithIdx
[function]
[call site]
03273
RDKit::Bond::getBeginAtom
[function]
[call site]
03274
RDKit::Bond::getEndAtom
[function]
[call site]
03275
getSubstanceGroups
[function]
[call site]
03276
includesAtom
[function]
[call site]
03277
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03278
RDKit::MolOps::getFormalCharge
[function]
[call site]
03279
RDKit::Atom::getDegree
[function]
[call site]
03280
RWMol::atomNeighbors
[function]
[call site]
03281
getAtomicNum
[function]
[call site]
03282
BOOST_LOG
[function]
[call site]
03283
RDKit::Chirality::hasNonTetrahedralStereo
[function]
[call site]
03284
PRECONDITION
[function]
[call site]
03285
Atom*::hasOwningMol
[function]
[call site]
03286
Atom*::getChiralTag
[function]
[call site]
03287
BOOST_LOG
[function]
[call site]
03288
getAtomicNum
[function]
[call site]
03289
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03290
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03291
getIdx
[function]
[call site]
03292
RDKit::Atropisomers::getBondDir
[function]
[call site]
03293
RDKit::Atropisomers::getBondDir
[function]
[call site]
03294
size
[function]
[call site]
03295
RDKit::Atropisomers::getBondDir
[function]
[call site]
03296
BOOST_LOG
[function]
[call site]
03297
Bond*::getBeginAtomIdx
[function]
[call site]
03298
Bond*::getEndAtomIdx
[function]
[call site]
03299
RDKit::Atropisomers::getBondDir
[function]
[call site]
03300
BOOST_LOG
[function]
[call site]
03301
getDegree
[function]
[call site]
03302
RWMol::atomBonds
[function]
[call site]
03303
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03304
auto::getStereo
[function]
[call site]
03305
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03306
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03307
getIdx
[function]
[call site]
03308
set
[function]
[call site]
03309
getIdx
[function]
[call site]
03310
RDKit::MolOps::filter_sgroup_emptying_hydrogens
[function]
[call site]
03311
getSubstanceGroups
[function]
[call site]
03312
getAtoms
[function]
[call site]
03313
getParentAtoms
[function]
[call site]
03314
RDPickers::empty
[function]
[call site]
03315
RDPickers::empty
[function]
[call site]
03316
RDPickers::empty
[function]
[call site]
03317
std::all_of
[function]
[call site]
03318
DemoContainer::begin
[function]
[call site]
03319
boost::python::list_indexing_suite::append
[function]
[call site]
03320
RDPickers::empty
[function]
[call site]
03321
std::all_of
[function]
[call site]
03322
DemoContainer::begin
[function]
[call site]
03323
boost::python::list_indexing_suite::append
[function]
[call site]
03324
set
[function]
[call site]
03325
begin
[function]
[call site]
03326
std::advance
[function]
[call site]
03327
set
[function]
[call site]
03328
RDKit::MolOps::molRemoveH
[function]
[call site]
03329
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03330
PRECONDITION
[function]
[call site]
03331
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03332
RWMol::atomBonds
[function]
[call site]
03333
getOtherAtom
[function]
[call site]
03334
Atom*::getNoImplicit
[function]
[call site]
03335
Atom*::getChiralTag
[function]
[call site]
03336
Atom*::setNumExplicitHs
[function]
[call site]
03337
Atom*::getNumExplicitHs
[function]
[call site]
03338
RDKit::PeriodicTable::getTable
[function]
[call site]
03339
may_need_extra_H
[function]
[call site]
03340
Atom*::getIsAromatic
[function]
[call site]
03341
std::find
[function]
[call site]
03342
DemoContainer::begin
[function]
[call site]
03343
boost::python::list_indexing_suite::append
[function]
[call site]
03344
RDKit::Atom::getTotalValence
[function]
[call site]
03345
RDKit::Atom::getValence
[function]
[call site]
03346
RDKit::Atom::getValence
[function]
[call site]
03347
boost::python::list_indexing_suite::append
[function]
[call site]
03348
Atom*::setNumExplicitHs
[function]
[call site]
03349
Atom*::getNumExplicitHs
[function]
[call site]
03350
Atom*::getChiralTag
[function]
[call site]
03351
RWMol::atomBonds
[function]
[call site]
03352
getIdx
[function]
[call site]
03353
getIdx
[function]
[call site]
03354
RDKit::FMCS::push_back
[function]
[call site]
03355
getIdx
[function]
[call site]
03356
RDKit::FMCS::push_back
[function]
[call site]
03357
getIdx
[function]
[call site]
03358
RDKit::Bond::invertChirality
[function]
[call site]
03359
RDKit::Atom::getDegree
[function]
[call site]
03360
RWMol::atomBonds
[function]
[call site]
03361
getStereo
[function]
[call site]
03362
setStereo
[function]
[call site]
03363
getStereoAtoms
[function]
[call site]
03364
getBondDir
[function]
[call site]
03365
getBeginAtomIdx
[function]
[call site]
03366
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03367
RDKit::RDProps::setProp
[function]
[call site]
03368
RDKit::RDProps::getPropIfPresent
[function]
[call site]
03369
getValIfPresent
[function]
[call site]
03370
std::find
[function]
[call site]
03371
DemoContainer::begin
[function]
[call site]
03372
DemoContainer::begin
[function]
[call site]
03373
boost::python::list_indexing_suite::append
[function]
[call site]
03374
push_back
[function]
[call site]
03375
boost::python::list_indexing_suite::append
[function]
[call site]
03376
RDKit::FMCS::push_back
[function]
[call site]
03377
RDKit::FMCS::push_back
[function]
[call site]
03378
back
[function]
[call site]
03379
setVal
[function]
[call site]
03380
setVal
[function]
[call site]
03381
getBondDir
[function]
[call site]
03382
getBondDir
[function]
[call site]
03383
boost::make_iterator_range
[function]
[call site]
03384
RDKit::ROMol::getAtomBonds
[function]
[call site]
03385
PRECONDITION
[function]
[call site]
03386
PRECONDITION
[function]
[call site]
03387
Atom*::getOwningMol
[function]
[call site]
03388
boost::out_edges
[function]
[call site]
03389
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03390
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03391
getIdx
[function]
[call site]
03392
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03393
RDKit::Atropisomers::getBondDir
[function]
[call site]
03394
RDKit::QueryBond::setBondDir
[function]
[call site]
03395
getBondDir
[function]
[call site]
03396
RDKit::QueryBond::setBondDir
[function]
[call site]
03397
getBondDir
[function]
[call site]
03398
RDKit::MolOps::adjustStereoAtomsIfRequired
[function]
[call site]
03399
PRECONDITION
[function]
[call site]
03400
PRECONDITION
[function]
[call site]
03401
RDKit::Atom::getDegree
[function]
[call site]
03402
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03403
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03404
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03405
boost::make_iterator_range
[function]
[call site]
03406
RDKit::ROMol::getAtomBonds
[function]
[call site]
03407
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03408
Bond*::getStereo
[function]
[call site]
03409
std::find
[function]
[call site]
03410
Bond*::getStereoAtoms
[function]
[call site]
03411
Bond*::getStereoAtoms
[function]
[call site]
03412
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03413
Bond*::getStereoAtoms
[function]
[call site]
03414
boost::make_iterator_range
[function]
[call site]
03415
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03416
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03417
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03418
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03419
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03420
Bond*::getStereo
[function]
[call site]
03421
Bond*::setStereo
[function]
[call site]
03422
Bond*::setStereo
[function]
[call site]
03423
RDKit::MolOps::adjustStereoAtomsIfRequired
[function]
[call site]
03424
getSubstanceGroups
[function]
[call site]
03425
removeBondWithIdx
[function]
[call site]
03426
getIdx
[function]
[call site]
03427
getSubstanceGroups
[function]
[call site]
03428
removeAtomWithIdx
[function]
[call site]
03429
removeParentAtomWithIdx
[function]
[call site]
03430
getAttachPoints
[function]
[call site]
03431
static_cast<int>
[function]
[call site]
03432
RDKit::RWMol::removeAtom
[function]
[call site]
03433
RDKit::RWMol::removeAtom
[function]
[call site]
03434
RDKit::RWMol::removeAtom
[function]
[call site]
03435
getAtomWithIdx
[function]
[call site]
03436
getAtomWithIdx
[function]
[call site]
03437
RDKit::RDProps::clearComputedProps
[function]
[call site]
03438
RDKit::RDProps::getPropIfPresent
[function]
[call site]
03439
RDPickers::empty
[function]
[call site]
03440
clearVal
[function]
[call site]
03441
RDKit::RDProps::clear
[function]
[call site]
03442
reset
[function]
[call site]
03443
setVal
[function]
[call site]
03444
RDPickers::empty
[function]
[call site]
03445
RDKit::MolOps::sanitizeMol
[function]
[call site]
03446
RDKit::MolOps::sanitizeMol
[function]
[call site]
03447
RDKit::MolOps::sanitizeMol
[function]
[call site]
03448
RDKit::MolOps::assignStereochemistry
[function]
[call site]
03449
RDKit::RDProps::hasProp
[function]
[call site]
03450
hasVal
[function]
[call site]
03451
RDKit::ROMol::needsUpdatePropertyCache
[function]
[call site]
03452
atoms
[function]
[call site]
03453
RDKit::ROMol::needsUpdatePropertyCache
[function]
[call site]
03454
atoms
[function]
[call site]
03455
RDKit::ROMol::needsUpdatePropertyCache
[function]
[call site]
03456
RDKit::ROMol::updatePropertyCache
[function]
[call site]
03457
atoms
[function]
[call site]
03458
RDKit::ROMol::updatePropertyCache
[function]
[call site]
03459
bonds
[function]
[call site]
03460
RDKit::ROMol::updatePropertyCache
[function]
[call site]
03461
RDKit::Chirality::getUseLegacyStereoPerception
[function]
[call site]
03462
getValFromEnvironment
[function]
[call site]
03463
RDKit::Chirality::stereoPerception
[function]
[call site]
03464
RDKit::make_query_atoms
[function]
[call site]
03465
clearProp
[function]
[call site]
03466
clearProp
[function]
[call site]
03467
count_wedged_bonds
[function]
[call site]
03468
clearProp
[function]
[call site]
03469
getBondDir
[function]
[call site]
03470
setStereo
[function]
[call site]
03471
getStereoAtoms
[function]
[call site]
03472
setBondDir
[function]
[call site]
03473
RDKit::MolOps::setBondStereoFromDirections
[function]
[call site]
03474
RDKit::RDProps::clearProp
[function]
[call site]
03475
RDKit::RDProps::getPropIfPresent
[function]
[call site]
03476
std::find
[function]
[call site]
03477
DemoContainer::begin
[function]
[call site]
03478
boost::python::list_indexing_suite::append
[function]
[call site]
03479
boost::python::list_indexing_suite::append
[function]
[call site]
03480
RDKit::FMCS::erase
[function]
[call site]
03481
RDKit::FMCS::erase
[function]
[call site]
03482
RDKit::FMCS::erase
[function]
[call site]
03483
setVal
[function]
[call site]
03484
clearVal
[function]
[call site]
03485
count_wedged_bonds
[function]
[call site]
03486
getBondType
[function]
[call site]
03487
getStereo
[function]
[call site]
03488
getBeginAtom
[function]
[call site]
03489
getEndAtom
[function]
[call site]
03490
RDKit::Chirality::getNeighboringDirectedBond
[function]
[call site]
03491
PRECONDITION
[function]
[call site]
03492
boost::make_iterator_range
[function]
[call site]
03493
RDKit::ROMol::getAtomBonds
[function]
[call site]
03494
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03495
RDKit::Chirality::hasStereoBondDir
[function]
[call site]
03496
PRECONDITION
[function]
[call site]
03497
RDKit::Atropisomers::getBondDir
[function]
[call site]
03498
RDKit::Atropisomers::getBondDir
[function]
[call site]
03499
RDKit::Chirality::getNeighboringDirectedBond
[function]
[call site]
03500
setStereoAtoms
[function]
[call site]
03501
RDKit::Atropisomers::getBondDir
[function]
[call site]
03502
RDKit::Bond::getBeginAtom
[function]
[call site]
03503
PRECONDITION
[function]
[call site]
03504
getAtomWithIdx
[function]
[call site]
03505
getOppositeBondDir
[function]
[call site]
03506
RDKit::Atropisomers::getBondDir
[function]
[call site]
03507
RDKit::Bond::getEndAtom
[function]
[call site]
03508
PRECONDITION
[function]
[call site]
03509
getAtomWithIdx
[function]
[call site]
03510
getOppositeBondDir
[function]
[call site]
03511
setStereo
[function]
[call site]
03512
setStereo
[function]
[call site]
03513
RDKit::Chirality::findPotentialStereo
[function]
[call site]
03514
ROMol::getRingInfo
[function]
[call site]
03515
RDKit::MolOps::symmetrizeSSSR
[function]
[call site]
03516
RDKit::MolOps::symmetrizeSSSR
[function]
[call site]
03517
RDKit::ROMol::needsUpdatePropertyCache
[function]
[call site]
03518
RDKit::ROMol::updatePropertyCache
[function]
[call site]
03519
RDKit::Chirality::runCleanup
[function]
[call site]
03520
RDKit::ROMol::getNumAtoms
[function]
[call site]
03521
RDKit::ROMol::getNumAtoms
[function]
[call site]
03522
RDKit::ROMol::getNumAtoms
[function]
[call site]
03523
RDKit::Chirality::initAtomInfo
[function]
[call site]
03524
RDKit::make_query_atoms
[function]
[call site]
03525
needsUpdatePropertyCache
[function]
[call site]
03526
updatePropertyCache
[function]
[call site]
03527
getIdx
[function]
[call site]
03528
RDKit::Chirality::getAtomCompareSymbol
[function]
[call site]
03529
std::to_string
[function]
[call site]
03530
Atom::getIsotope
[function]
[call site]
03531
RDKit::Atom::getSymbol
[function]
[call site]
03532
getPropIfPresent<std::string>
[function]
[call site]
03533
RDKit::PeriodicTable::getTable
[function]
[call site]
03534
std::to_string
[function]
[call site]
03535
RDKit::MolOps::getFormalCharge
[function]
[call site]
03536
RDKit::ROMol::beginAtoms
[function]
[call site]
03537
RDKit::ROMol::endAtoms
[function]
[call site]
03538
RDKit::MolOps::getFormalCharge
[function]
[call site]
03539
RDKit::Chirality::detail::isAtomPotentialStereoAtom
[function]
[call site]
03540
RDKit::Chirality::detail::isAtomPotentialTetrahedralCenter
[function]
[call site]
03541
PRECONDITION
[function]
[call site]
03542
RDKit::Chirality::detail::getAtomNonzeroDegree
[function]
[call site]
03543
PRECONDITION
[function]
[call site]
03544
PRECONDITION
[function]
[call site]
03545
Atom*::hasOwningMol
[function]
[call site]
03546
Atom*::getOwningMol
[function]
[call site]
03547
RDKit::Chirality::detail::bondAffectsAtomChirality
[function]
[call site]
03548
PRECONDITION
[function]
[call site]
03549
PRECONDITION
[function]
[call site]
03550
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03551
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03552
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03553
Bond*::getBeginAtomIdx
[function]
[call site]
03554
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03555
RDKit::Atom::getTotalNumHs
[function]
[call site]
03556
Atom*::getOwningMol
[function]
[call site]
03557
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03558
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03559
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03560
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03561
RDKit::Atom::getTotalNumHs
[function]
[call site]
03562
RDKit::Chirality::detail::has_protium_neighbor
[function]
[call site]
03563
ROMol::atomNeighbors
[function]
[call site]
03564
is_regular_h
[function]
[call site]
03565
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03566
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03567
RDKit::Atom::getValence
[function]
[call site]
03568
PRECONDITION
[function]
[call site]
03569
PRECONDITION
[function]
[call site]
03570
RDKit::Atom::getValence
[function]
[call site]
03571
RDKit::MolOps::getFormalCharge
[function]
[call site]
03572
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03573
Atom*::getHybridization
[function]
[call site]
03574
RDKit::MolOps::atomHasConjugatedBond
[function]
[call site]
03575
PRECONDITION
[function]
[call site]
03576
Atom*::getOwningMol
[function]
[call site]
03577
auto::atomBonds
[function]
[call site]
03578
getIsConjugated
[function]
[call site]
03579
auto::getRingInfo
[function]
[call site]
03580
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03581
queryIsAtomBridgehead
[function]
[call site]
03582
RDKit::Chirality::detail::isAtomPotentialNontetrahedralCenter
[function]
[call site]
03583
PRECONDITION
[function]
[call site]
03584
RDKit::Chirality::detail::getAtomNonzeroDegree
[function]
[call site]
03585
RDKit::Atom::getTotalNumHs
[function]
[call site]
03586
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
03587
Atom*::getChiralTag
[function]
[call site]
03588
RDKit::Chirality::detail::getStereoInfo
[function]
[call site]
03589
PRECONDITION
[function]
[call site]
03590
RDKit::Bond::getBeginAtom
[function]
[call site]
03591
RDKit::Bond::getEndAtom
[function]
[call site]
03592
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03593
RDKit::Atom::getDegree
[function]
[call site]
03594
RDKit::Atom::getDegree
[function]
[call site]
03595
RDKit::Atom::getDegree
[function]
[call site]
03596
RDKit::Atom::getDegree
[function]
[call site]
03597
ValueErrorException
[function]
[call site]
03598
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03599
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
03600
eigen_assert
[function]
[call site]
03601
StorageIndex::StorageIndex
[function]
[call site]
03602
StorageIndex::StorageIndex
[function]
[call site]
03603
StorageIndex::StorageIndex
[function]
[call site]
03604
OffByOneScalar::OffByOneScalar
[function]
[call site]
03605
Bond*::getOwningMol
[function]
[call site]
03606
auto::atomBonds
[function]
[call site]
03607
getIdx
[function]
[call site]
03608
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03609
getBondDir
[function]
[call site]
03610
RDKit::FMCS::push_back
[function]
[call site]
03611
RDKit::FMCS::push_back
[function]
[call site]
03612
back
[function]
[call site]
03613
getOtherAtomIdx
[function]
[call site]
03614
getIdx
[function]
[call site]
03615
RDKit::FMCS::push_back
[function]
[call site]
03616
explore_bond_end
[function]
[call site]
03617
explore_bond_end
[function]
[call site]
03618
RDKit::Bond::getBeginAtom
[function]
[call site]
03619
RDKit::Bond::getEndAtom
[function]
[call site]
03620
Bond*::getStereo
[function]
[call site]
03621
RDKit::Atropisomers::getBondDir
[function]
[call site]
03622
RDKit::Chirality::translateEZLabelToCisTrans
[function]
[call site]
03623
Bond*::getStereoAtoms
[function]
[call site]
03624
size
[function]
[call site]
03625
ValueErrorException
[function]
[call site]
03626
static_cast<int>
[function]
[call site]
03627
static_cast<int>
[function]
[call site]
03628
ValueErrorException
[function]
[call site]
03629
static_cast<int>
[function]
[call site]
03630
static_cast<int>
[function]
[call site]
03631
ValueErrorException
[function]
[call site]
03632
UNDER_CONSTRUCTION
[function]
[call site]
03633
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03634
Bond*::getStereo
[function]
[call site]
03635
Bond*::getStereo
[function]
[call site]
03636
RDKit::Atom::getDegree
[function]
[call site]
03637
RDKit::Atom::getDegree
[function]
[call site]
03638
RDKit::Atom::getDegree
[function]
[call site]
03639
RDKit::Atom::getDegree
[function]
[call site]
03640
ValueErrorException
[function]
[call site]
03641
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03642
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
03643
Bond*::getOwningMol
[function]
[call site]
03644
auto::atomBonds
[function]
[call site]
03645
getIdx
[function]
[call site]
03646
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03647
RDKit::FMCS::push_back
[function]
[call site]
03648
getOtherAtomIdx
[function]
[call site]
03649
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03650
RDKit::Atom::getDegree
[function]
[call site]
03651
RDKit::FMCS::push_back
[function]
[call site]
03652
auto::atomBonds
[function]
[call site]
03653
getIdx
[function]
[call site]
03654
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03655
RDKit::FMCS::push_back
[function]
[call site]
03656
getOtherAtomIdx
[function]
[call site]
03657
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03658
RDKit::Atom::getDegree
[function]
[call site]
03659
RDKit::FMCS::push_back
[function]
[call site]
03660
Bond*::getStereo
[function]
[call site]
03661
UNDER_CONSTRUCTION
[function]
[call site]
03662
set
[function]
[call site]
03663
std::to_string
[function]
[call site]
03664
set
[function]
[call site]
03665
set
[function]
[call site]
03666
std::to_string
[function]
[call site]
03667
ValueErrorException
[function]
[call site]
03668
setChiralTag
[function]
[call site]
03669
RDKit::ROMol::getNumBonds
[function]
[call site]
03670
atoms
[function]
[call site]
03671
getTotalNumHs
[function]
[call site]
03672
RDKit::ROMol::getNumBonds
[function]
[call site]
03673
RDKit::ROMol::getNumBonds
[function]
[call site]
03674
RDKit::Chirality::initBondInfo
[function]
[call site]
03675
count_wedged_bonds
[function]
[call site]
03676
getIdx
[function]
[call site]
03677
RDKit::Chirality::getBondSymbol
[function]
[call site]
03678
PRECONDITION
[function]
[call site]
03679
Bond*::getIsAromatic
[function]
[call site]
03680
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03681
RDKit::Chirality::detail::isBondPotentialStereoBond
[function]
[call site]
03682
PRECONDITION
[function]
[call site]
03683
RDKit::SubstanceGroup::getBondType
[function]
[call site]
03684
RDKit::Bond::getBeginAtom
[function]
[call site]
03685
RDKit::Atom::getTotalDegree
[function]
[call site]
03686
RDKit::Bond::getEndAtom
[function]
[call site]
03687
RDKit::Atom::getTotalDegree
[function]
[call site]
03688
RDKit::Atom::getTotalNumHs
[function]
[call site]
03689
atomNeighbors
[function]
[call site]
03690
std::count_if
[function]
[call site]
03691
DemoContainer::begin
[function]
[call site]
03692
boost::python::list_indexing_suite::append
[function]
[call site]
03693
getAtomicNum
[function]
[call site]
03694
RDKit::Atom::getTotalNumHs
[function]
[call site]
03695
Bond*::getOwningMol
[function]
[call site]
03696
bondRings
[function]
[call site]
03697
size
[function]
[call site]
03698
std::find
[function]
[call site]
03699
begin
[function]
[call site]
03700
end
[function]
[call site]
03701
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03702
end
[function]
[call site]
03703
RDKit::Chirality::detail::getStereoInfo
[function]
[call site]
03704
set
[function]
[call site]
03705
std::to_string
[function]
[call site]
03706
set
[function]
[call site]
03707
set
[function]
[call site]
03708
std::to_string
[function]
[call site]
03709
ValueErrorException
[function]
[call site]
03710
getStereo
[function]
[call site]
03711
setStereo
[function]
[call site]
03712
set
[function]
[call site]
03713
RDKit::ROMol::getNumAtoms
[function]
[call site]
03714
RDKit::ROMol::getNumBonds
[function]
[call site]
03715
RDKit::Chirality::flagRingStereo
[function]
[call site]
03716
ROMol::getRingInfo
[function]
[call site]
03717
RDKit::ROMol::getNumAtoms
[function]
[call site]
03718
atomRings
[function]
[call site]
03719
atomRings
[function]
[call site]
03720
bondRings
[function]
[call site]
03721
size
[function]
[call site]
03722
RDKit::ControlCHandler::reset
[function]
[call site]
03723
test
[function]
[call site]
03724
atEnd
[function]
[call site]
03725
next
[function]
[call site]
03726
RDKit::RDProps::getProp
[function]
[call site]
03727
fabs
[function]
[call site]
03728
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03729
ROMol::atomBonds
[function]
[call site]
03730
getIdx
[function]
[call site]
03731
test
[function]
[call site]
03732
std::find
[function]
[call site]
03733
DemoContainer::begin
[function]
[call site]
03734
boost::python::list_indexing_suite::append
[function]
[call site]
03735
boost::python::list_indexing_suite::append
[function]
[call site]
03736
test
[function]
[call site]
03737
set
[function]
[call site]
03738
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03739
RDKit::RingInfo::numAtomRings
[function]
[call site]
03740
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
03741
RDKit::RingInfo::numBondRings
[function]
[call site]
03742
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03743
test
[function]
[call site]
03744
set
[function]
[call site]
03745
set
[function]
[call site]
03746
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03747
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03748
RDKit::ROMol::getNumAtoms
[function]
[call site]
03749
RDKit::ROMol::getNumBonds
[function]
[call site]
03750
RDKit::ROMol::getNumAtoms
[function]
[call site]
03751
set
[function]
[call site]
03752
RDKit::ROMol::getNumBonds
[function]
[call site]
03753
set
[function]
[call site]
03754
RDKit::ROMol::getNumAtoms
[function]
[call site]
03755
std::vector::front
[function]
[call site]
03756
RDKit::ROMol::getNumAtoms
[function]
[call site]
03757
AvalonTools::reaccsToFingerprint
[function]
[call site]
03758
std::vector<boost::uint32_t>::clear
[function]
[call site]
03759
std::vector<boost::uint32_t>::push_back
[function]
[call site]
03760
MyFree
[function]
[call site]
03761
RDKit::ROMol::getNumAtoms
[function]
[call site]
03762
std::vector::clear
[function]
[call site]
03763
RDKit::Canon::detail::initFragmentCanonAtoms
[function]
[call site]
03764
PRECONDITION
[function]
[call site]
03765
size
[function]
[call site]
03766
RDKit::ROMol::getNumAtoms
[function]
[call site]
03767
PRECONDITION
[function]
[call site]
03768
size
[function]
[call site]
03769
RDKit::ROMol::getNumBonds
[function]
[call site]
03770
RDKit::make_query_atoms
[function]
[call site]
03771
getIdx
[function]
[call site]
03772
std::make_unique<int[]>
[function]
[call site]
03773
getDegree
[function]
[call site]
03774
advancedInitCanonAtom
[function]
[call site]
03775
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
03776
eigen_assert
[function]
[call site]
03777
StorageIndex::StorageIndex
[function]
[call site]
03778
StorageIndex::StorageIndex
[function]
[call site]
03779
StorageIndex::StorageIndex
[function]
[call site]
03780
OffByOneScalar::OffByOneScalar
[function]
[call site]
03781
count_wedged_bonds
[function]
[call site]
03782
getIdx
[function]
[call site]
03783
getBeginAtomIdx
[function]
[call site]
03784
getEndAtomIdx
[function]
[call site]
03785
getBeginAtomIdx
[function]
[call site]
03786
getEndAtomIdx
[function]
[call site]
03787
getEndAtomIdx
[function]
[call site]
03788
getBeginAtomIdx
[function]
[call site]
03789
RDKit::FMCS::push_back
[function]
[call site]
03790
RDKit::FMCS::push_back
[function]
[call site]
03791
back
[function]
[call site]
03792
makeBondHolder
[function]
[call site]
03793
getEndAtomIdx
[function]
[call site]
03794
RDKit::FMCS::push_back
[function]
[call site]
03795
makeBondHolder
[function]
[call site]
03796
getBeginAtomIdx
[function]
[call site]
03797
RDKit::ResonanceMolSupplier::setProgressCallback
[function]
[call site]
03798
RDKit::ResonanceMolSupplier::reset
[function]
[call site]
03799
RDKit::ResonanceMolSupplier::enumerate
[function]
[call site]
03800
get
[function]
[call site]
03801
resize
[function]
[call site]
03802
rows
[function]
[call site]
03803
cols
[function]
[call site]
03804
RDKit::MinimalLib::parse_int_array
[function]
[call site]
03805
VERIFY
[function]
[call site]
03806
rows
[function]
[call site]
03807
MatrixReplacement::cols
[function]
[call site]
03808
matrix
[function]
[call site]
03809
VERIFY
[function]
[call site]
03810
rows
[function]
[call site]
03811
MatrixReplacement::cols
[function]
[call site]
03812
RDKit::MinimalLib::parse_int_array
[function]
[call site]
03813
VERIFY
[function]
[call site]
03814
size
[function]
[call site]
03815
matrix
[function]
[call site]
03816
VERIFY
[function]
[call site]
03817
size
[function]
[call site]
03818
RDKit::ResonanceMolSupplier::resizeCeVect
[function]
[call site]
03819
resize
[function]
[call site]
03820
RDKit::ResonanceMolSupplier::mainLoop
[function]
[call site]
03821
RDKit::ResonanceMolSupplier::buildCEMap
[function]
[call site]
03822
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
03823
mol
[function]
[call site]
03824
getAtomConjGrpIdx
[function]
[call site]
03825
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
03826
getBondConjGrpIdx
[function]
[call site]
03827
static_cast<int>
[function]
[call site]
03828
RDKit::ROMol::getBondWithIdx
[function]
[call site]
03829
RDKit::BondElectrons::BondElectrons
[function]
[call site]
03830
RDKit::Bond::getBeginAtom
[function]
[call site]
03831
RDKit::Bond::getEndAtom
[function]
[call site]
03832
find
[function]
[call site]
03833
end
[function]
[call site]
03834
RDKit::AtomElectrons::AtomElectrons
[function]
[call site]
03835
RDKit::ConjElectrons::countTotalElectrons
[function]
[call site]
03836
begin
[function]
[call site]
03837
end
[function]
[call site]
03838
RDKit::BondElectrons::orderFromBond
[function]
[call site]
03839
getBondType
[function]
[call site]
03840
getIdx
[function]
[call site]
03841
getBeginAtomIdx
[function]
[call site]
03842
getEndAtomIdx
[function]
[call site]
03843
std::runtime_error
[function]
[call site]
03844
std::stringstream::str
[function]
[call site]
03845
begin
[function]
[call site]
03846
end
[function]
[call site]
03847
draw_atom
[function]
[call site]
03848
static_cast<char>
[function]
[call site]
03849
RDKit::MolBundle::save
[function]
[call site]
03850
RDUNUSED_PARAM
[function]
[call site]
03851
RDKit::MolPickler::pickleMol
[function]
[call site]
03852
RDKit::MolPickler::pickleMol
[function]
[call site]
03853
RDKit::MolPickler::getDefaultPickleProperties
[function]
[call site]
03854
std::vector::push_back
[function]
[call site]
03855
QPainter::boundingRect
[function]
[call site]
03856
Eigen::AlignedBox::translate
[function]
[call site]
03857
derived
[function]
[call site]
03858
HistogramHelper<Scalar,
[call site]
03859
RangeType
[function]
[call site]
03860
RangeType
[function]
[call site]
03861
RangeType
[function]
[call site]
03862
QRectF::height
[function]
[call site]
03863
QPainter::setPen
[function]
[call site]
03864
QPen::setJoinStyle
[function]
[call site]
03865
QPen::setColor
[function]
[call site]
03866
colour_for_atomic_num
[function]
[call site]
03867
QColor
[function]
[call site]
03868
QColor
[function]
[call site]
03869
QColor
[function]
[call site]
03870
QColor
[function]
[call site]
03871
QColor
[function]
[call site]
03872
QColor
[function]
[call site]
03873
QColor
[function]
[call site]
03874
QColor
[function]
[call site]
03875
QColor
[function]
[call site]
03876
QColor
[function]
[call site]
03877
QPainter::setPen
[function]
[call site]
03878
QPainter::background
[function]
[call site]
03879
QBrush::setStyle
[function]
[call site]
03880
RDKit::MolBundle::save
[function]
[call site]
03881
QPainter::setPen
[function]
[call site]
03882
QPainter::background
[function]
[call site]
03883
QPainter::setBrush
[function]
[call site]
03884
QString::toLocal8Bit
[function]
[call site]
03885
QPainter::boundingRect
[function]
[call site]
03886
QRectF::height
[function]
[call site]
03887
isdigit
[function]
[call site]
03888
Eigen::AlignedBox::translate
[function]
[call site]
03889
QRectF::height
[function]
[call site]
03890
QRectF::height
[function]
[call site]
03891
QRectF::height
[function]
[call site]
03892
Eigen::AlignedBox::translate
[function]
[call site]
03893
QRectF::height
[function]
[call site]
03894
QRectF::height
[function]
[call site]
03895
RDKit::MolDraw2DSVG::drawEllipse
[function]
[call site]
03896
getDrawCoords
[function]
[call site]
03897
getDrawCoords
[function]
[call site]
03898
DrawColourToSVG
[function]
[call site]
03899
colour
[function]
[call site]
03900
getDashString
[function]
[call site]
03901
dash
[function]
[call site]
03902
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
03903
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
03904
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
03905
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
03906
RDKit::MolDraw2DSVG::outputClasses
[function]
[call site]
03907
empty
[function]
[call site]
03908
hasActiveAtmIdx
[function]
[call site]
03909
empty
[function]
[call site]
03910
hasActiveBndIdx
[function]
[call site]
03911
getActiveBndIdx
[function]
[call site]
03912
hasActiveAtmIdx
[function]
[call site]
03913
hasActiveBndIdx
[function]
[call site]
03914
empty
[function]
[call site]
03915
getActiveAtmIdx1
[function]
[call site]
03916
getActiveAtmIdx2
[function]
[call site]
03917
fillPolys
[function]
[call site]
03918
format
[function]
[call site]
03919
QRectF
[function]
[call site]
03920
HistogramHelper<Scalar,
[call site]
03921
Eigen::AlignedBox::translate
[function]
[call site]
03922
HistogramHelper<Scalar,
[call site]
03923
isdigit
[function]
[call site]
03924
Eigen::AlignedBox::translate
[function]
[call site]
03925
QRectF::height
[function]
[call site]
03926
Eigen::AlignedBox::translate
[function]
[call site]
03927
QRectF::height
[function]
[call site]
03928
QPainter::setPen
[function]
[call site]
03929
RDKit::restore
[function]
[call site]
03930
Atom*::getChiralTag
[function]
[call site]
03931
RDKit::RDProps::getProp
[function]
[call site]
03932
getVal
[function]
[call site]
03933
Atom*::getOwningMol
[function]
[call site]
03934
boost::make_iterator_range
[function]
[call site]
03935
RDKit::ROMol::getAtomNeighbors
[function]
[call site]
03936
PRECONDITION
[function]
[call site]
03937
PRECONDITION
[function]
[call site]
03938
Atom*::getOwningMol
[function]
[call site]
03939
boost::adjacent_vertices
[function]
[call site]
03940
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
03941
std::vector::push_back
[function]
[call site]
03942
getProp
[function]
[call site]
03943
RDKit::num_swaps_to_interconvert
[function]
[call site]
03944
size
[function]
[call site]
03945
size
[function]
[call site]
03946
CHECK_INVARIANT
[function]
[call site]
03947
size
[function]
[call site]
03948
RDKit::Bond::invertChirality
[function]
[call site]
03949
QString::toLocal8Bit
[function]
[call site]
03950
QPainter::boundingRect
[function]
[call site]
03951
isdigit
[function]
[call site]
03952
Eigen::AlignedBox::translate
[function]
[call site]
03953
QRectF::height
[function]
[call site]
03954
Eigen::AlignedBox::translate
[function]
[call site]
03955
QRectF::height
[function]
[call site]
03956
QPainter::drawText
[function]
[call site]
03957
QRectF
[function]
[call site]
03958
HistogramHelper<Scalar,
[call site]
03959
QRectF::height
[function]
[call site]
03960
Eigen::AlignedBox::translate
[function]
[call site]
03961
HistogramHelper<Scalar,
[call site]
03962
isdigit
[function]
[call site]
03963
Eigen::AlignedBox::translate
[function]
[call site]
03964
QRectF::height
[function]
[call site]
03965
Eigen::AlignedBox::translate
[function]
[call site]
03966
QRectF::height
[function]
[call site]
03967
RDKit::restore
[function]
[call site]
03968
RDKit::AtomElectrons::oe
[function]
[call site]
03969
RDKit::PeriodicTable::getTable
[function]
[call site]
03970
getAtomicNum
[function]
[call site]
03971
RDKit::Atom::getTotalValence
[function]
[call site]
03972
RDKit::MolOps::getFormalCharge
[function]
[call site]
03973
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
03974
RDKit::ConjElectrons::initCeFromMol
[function]
[call site]
03975
begin
[function]
[call site]
03976
end
[function]
[call site]
03977
RDKit::AtomElectrons::initTvNbFcFromAtom
[function]
[call site]
03978
getTotalValence
[function]
[call site]
03979
getFormalCharge
[function]
[call site]
03980
RDKit::AtomElectrons::oe
[function]
[call site]
03981
RDKit::PeriodicTable::getTable
[function]
[call site]
03982
getAtomicNum
[function]
[call site]
03983
begin
[function]
[call site]
03984
end
[function]
[call site]
03985
RDKit::BondElectrons::initOrderFromBond
[function]
[call site]
03986
RDKit::BondElectrons::orderFromBond
[function]
[call site]
03987
getBondType
[function]
[call site]
03988
getIdx
[function]
[call site]
03989
getBeginAtomIdx
[function]
[call site]
03990
getEndAtomIdx
[function]
[call site]
03991
std::runtime_error
[function]
[call site]
03992
std::stringstream::str
[function]
[call site]
03993
RDKit::ConjElectrons::checkChargesAndBondOrders
[function]
[call site]
03994
begin
[function]
[call site]
03995
end
[function]
[call site]
03996
RDKit::AtomElectrons::fc
[function]
[call site]
03997
RDKit::AtomElectrons::fc
[function]
[call site]
03998
RDKit::AtomElectrons::fc
[function]
[call site]
03999
RDKit::AtomElectrons::fc
[function]
[call site]
04000
RDKit::AtomElectrons::oe
[function]
[call site]
04001
RDKit::PeriodicTable::getTable
[function]
[call site]
04002
getAtomicNum
[function]
[call site]
04003
RDKit::AtomElectrons::oe
[function]
[call site]
04004
RDKit::AtomElectrons::hasOctet
[function]
[call site]
04005
RDKit::AtomElectrons::fc
[function]
[call site]
04006
RDKit::AtomElectrons::oe
[function]
[call site]
04007
RDKit::AtomElectrons::fc
[function]
[call site]
04008
RDKit::AtomElectrons::fc
[function]
[call site]
04009
flags
[function]
[call site]
04010
flags
[function]
[call site]
04011
flags
[function]
[call site]
04012
begin
[function]
[call site]
04013
end
[function]
[call site]
04014
RDKit::BondElectrons::bond
[function]
[call site]
04015
RDKit::BondElectrons::bond
[function]
[call site]
04016
RDKit::BondElectrons::order
[function]
[call site]
04017
atom
[function]
[call site]
04018
hasMultipleBond
[function]
[call site]
04019
setHasMultipleBond
[function]
[call site]
04020
oe
[function]
[call site]
04021
RDKit::BondElectrons::order
[function]
[call site]
04022
RDKit::BondElectrons::order
[function]
[call site]
04023
fc
[function]
[call site]
04024
oe
[function]
[call site]
04025
fc
[function]
[call site]
04026
oe
[function]
[call site]
04027
fc
[function]
[call site]
04028
RDKit::ConjElectrons::computeMetrics
[function]
[call site]
04029
begin
[function]
[call site]
04030
end
[function]
[call site]
04031
abs
[function]
[call site]
04032
RDKit::AtomElectrons::fc
[function]
[call site]
04033
RDKit::AtomElectrons::fc
[function]
[call site]
04034
size
[function]
[call site]
04035
RDKit::AtomElectrons::neededNbForOctet
[function]
[call site]
04036
RDKit::ConjElectrons::computeDistFormalCharges
[function]
[call site]
04037
begin
[function]
[call site]
04038
end
[function]
[call site]
04039
RDKit::AtomElectrons::fc
[function]
[call site]
04040
end
[function]
[call site]
04041
RDKit::AtomElectrons::fc
[function]
[call site]
04042
RDKit::AtomElectrons::fc
[function]
[call site]
04043
RDKit::AtomElectrons::fc
[function]
[call site]
04044
RDKit::ConjElectrons::computeSumFormalChargeIdxs
[function]
[call site]
04045
begin
[function]
[call site]
04046
end
[function]
[call site]
04047
RDKit::AtomElectrons::fc
[function]
[call site]
04048
RDKit::ConjElectrons::computeSumMultipleBondIdxs
[function]
[call site]
04049
begin
[function]
[call site]
04050
end
[function]
[call site]
04051
RDKit::BondElectrons::order
[function]
[call site]
04052
RDKit::ConjElectrons::updateDegCount
[function]
[call site]
04053
reinterpret_cast<const
[call site]
04054
hash_range
[function]
[call site]
04055
hash_combine
[function]
[call site]
04056
hasher
[function]
[call site]
04057
RDKit::ConjElectrons::storeFP
[function]
[call site]
04058
JSMolList::insert
[function]
[call site]
04059
std::min
[function]
[call site]
04060
JSMolList::size
[function]
[call site]
04061
emplace
[function]
[call site]
04062
begin
[function]
[call site]
04063
RDDataManip::PyObjectManager::get
[function]
[call site]
04064
RDKit::ROMol::ROMol
[function]
[call site]
04065
JSMolList::size
[function]
[call site]
04066
std::make_pair
[function]
[call site]
04067
RDKit::ConjElectrons::computeFP
[function]
[call site]
04068
size
[function]
[call site]
04069
size
[function]
[call site]
04070
Eigen::BlockSparseMatrix::reserve
[function]
[call site]
04071
eigen_assert
[function]
[call site]
04072
StorageIndex::StorageIndex
[function]
[call site]
04073
StorageIndex::StorageIndex
[function]
[call site]
04074
StorageIndex::StorageIndex
[function]
[call site]
04075
OffByOneScalar::OffByOneScalar
[function]
[call site]
04076
begin
[function]
[call site]
04077
end
[function]
[call site]
04078
RDKit::AtomElectrons::tv
[function]
[call site]
04079
RDKit::AtomElectrons::nb
[function]
[call site]
04080
RDKit::FMCS::push_back
[function]
[call site]
04081
RDKit::FMCS::push_back
[function]
[call site]
04082
back
[function]
[call site]
04083
begin
[function]
[call site]
04084
end
[function]
[call site]
04085
RDKit::FMCS::push_back
[function]
[call site]
04086
static_cast<std::uint8_t>
[function]
[call site]
04087
RDKit::BondElectrons::order
[function]
[call site]
04088
RDKit::FMCS::push_back
[function]
[call site]
04089
hash_range
[function]
[call site]
04090
DemoContainer::begin
[function]
[call site]
04091
DemoContainer::begin
[function]
[call site]
04092
boost::python::list_indexing_suite::append
[function]
[call site]
04093
push_back
[function]
[call site]
04094
std::stack::push
[function]
[call site]
04095
std::stack::empty
[function]
[call site]
04096
std::stack::top
[function]
[call site]
04097
std::stack::pop
[function]
[call site]
04098
RDKit::ConjElectrons::isBeginStackEmpty
[function]
[call site]
04099
empty
[function]
[call site]
04100
static_cast<int>
[function]
[call site]
04101
RDKit::ConjElectrons::pushToBeginStack
[function]
[call site]
04102
isStacked
[function]
[call site]
04103
setStacked
[function]
[call site]
04104
push
[function]
[call site]
04105
RDKit::ConjElectrons::popFromBeginStack
[function]
[call site]
04106
empty
[function]
[call site]
04107
top
[function]
[call site]
04108
pop
[function]
[call site]
04109
RDKit::AtomElectrons::clearStacked
[function]
[call site]
04110
RDKit::AtomElectrons::isDefinitive
[function]
[call site]
04111
RDKit::ConjElectrons::getAtomElectronsWithIdx
[function]
[call site]
04112
find
[function]
[call site]
04113
end
[function]
[call site]
04114
Eigen::internal::tuple_impl::tie
[function]
[call site]
04115
getAtomNeighbors
[function]
[call site]
04116
atom
[function]
[call site]
04117
RDKit::ConjElectrons::parent
[function]
[call site]
04118
static_cast<int>
[function]
[call site]
04119
RDKit::ConjElectrons::getAtomElectronsWithIdx
[function]
[call site]
04120
RDKit::AtomElectrons::isDefinitive
[function]
[call site]
04121
RDKit::ConjElectrons::getBondElectronsWithIdx
[function]
[call site]
04122
find
[function]
[call site]
04123
end
[function]
[call site]
04124
RDKit::AtomElectrons::isDefinitive
[function]
[call site]
04125
RDKit::ConjElectrons::pushToBeginStack
[function]
[call site]
04126
findAllowedBonds
[function]
[call site]
04127
isLastBond
[function]
[call site]
04128
setDefinitive
[function]
[call site]
04129
RDKit::ConjElectrons::pushToBeginStack
[function]
[call site]
04130
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
04131
RDKit::ConjElectrons::currElectrons
[function]
[call site]
04132
oe
[function]
[call site]
04133
oe
[function]
[call site]
04134
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
04135
std::stack::push
[function]
[call site]
04136
RDKit::ConjElectrons::getBondElectronsWithIdx
[function]
[call site]
04137
find
[function]
[call site]
04138
end
[function]
[call site]
04139
isLastBond
[function]
[call site]
04140
RDKit::ConjElectrons::getAtomElectronsWithIdx
[function]
[call site]
04141
find
[function]
[call site]
04142
end
[function]
[call site]
04143
RDKit::ConjElectrons::haveFP
[function]
[call site]
04144
JSMolList::insert
[function]
[call site]
04145
std::min
[function]
[call site]
04146
JSMolList::size
[function]
[call site]
04147
emplace
[function]
[call site]
04148
begin
[function]
[call site]
04149
RDDataManip::PyObjectManager::get
[function]
[call site]
04150
RDKit::ROMol::ROMol
[function]
[call site]
04151
JSMolList::size
[function]
[call site]
04152
RDKit::ConjElectrons::computeFP
[function]
[call site]
04153
RDKit::ConjElectrons::enumerateNonBonded
[function]
[call site]
04154
begin
[function]
[call site]
04155
end
[function]
[call site]
04156
std::vector::push_back
[function]
[call site]
04157
RDKit::ConjElectrons::currElectrons
[function]
[call site]
04158
RDKit::ResonanceUtils::getNumCombStartV
[function]
[call site]
04159
size
[function]
[call site]
04160
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
04161
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
04162
RDKit::ConjElectrons::getAtomElectronsWithIdx
[function]
[call site]
04163
RDKit::ConjElectrons::decrCurrElectrons
[function]
[call site]
04164
std::runtime_error
[function]
[call site]
04165
std::stringstream::str
[function]
[call site]
04166
RDKit::AtomElectrons::assignNonBonded
[function]
[call site]
04167
RDKit::ConjElectrons::assignFormalChargesAndStore
[function]
[call site]
04168
RDKit::ConjElectrons::assignFormalCharge
[function]
[call site]
04169
begin
[function]
[call site]
04170
end
[function]
[call site]
04171
RDKit::AtomElectrons::assignFormalCharge
[function]
[call site]
04172
RDKit::AtomElectrons::oe
[function]
[call site]
04173
RDKit::ConjElectrons::computeMetrics
[function]
[call site]
04174
begin
[function]
[call site]
04175
end
[function]
[call site]
04176
abs
[function]
[call site]
04177
RDKit::AtomElectrons::fc
[function]
[call site]
04178
RDKit::AtomElectrons::fc
[function]
[call site]
04179
size
[function]
[call site]
04180
RDKit::AtomElectrons::neededNbForOctet
[function]
[call site]
04181
RDKit::ConjElectrons::computeDistFormalCharges
[function]
[call site]
04182
RDKit::ConjElectrons::computeSumFormalChargeIdxs
[function]
[call site]
04183
RDKit::ConjElectrons::computeSumMultipleBondIdxs
[function]
[call site]
04184
RDKit::ConjElectrons::checkMetrics
[function]
[call site]
04185
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04186
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04187
flags
[function]
[call site]
04188
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04189
RDKit::ConjElectrons::hasCationRightOfN
[function]
[call site]
04190
static_cast<bool>
[function]
[call site]
04191
RDKit::ConjElectrons::hasChargeSeparation
[function]
[call site]
04192
static_cast<bool>
[function]
[call site]
04193
flags
[function]
[call site]
04194
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04195
flags
[function]
[call site]
04196
RDKit::ConjElectrons::hasCationRightOfN
[function]
[call site]
04197
flags
[function]
[call site]
04198
RDKit::ConjElectrons::hasChargeSeparation
[function]
[call site]
04199
RDKit::ConjElectrons::storeFP
[function]
[call site]
04200
JSMolList::insert
[function]
[call site]
04201
std::make_pair
[function]
[call site]
04202
RDKit::ConjElectrons::computeFP
[function]
[call site]
04203
RDKit::ConjElectrons::purgeMaps
[function]
[call site]
04204
DemoContainer::begin
[function]
[call site]
04205
DemoContainer::begin
[function]
[call site]
04206
boost::python::list_indexing_suite::append
[function]
[call site]
04207
push_back
[function]
[call site]
04208
RDKit::ConjElectrons::checkMetrics
[function]
[call site]
04209
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04210
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04211
flags
[function]
[call site]
04212
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04213
RDKit::ConjElectrons::hasCationRightOfN
[function]
[call site]
04214
RDKit::ConjElectrons::hasChargeSeparation
[function]
[call site]
04215
flags
[function]
[call site]
04216
RDKit::ConjElectrons::nbMissing
[function]
[call site]
04217
flags
[function]
[call site]
04218
RDKit::ConjElectrons::hasCationRightOfN
[function]
[call site]
04219
flags
[function]
[call site]
04220
RDKit::ConjElectrons::hasChargeSeparation
[function]
[call site]
04221
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
04222
clear
[function]
[call site]
04223
size
[function]
[call site]
04224
std::runtime_error
[function]
[call site]
04225
std::runtime_error
[function]
[call site]
04226
static_cast<unsigned
[call site]
04227
std::min
[function]
[call site]
04228
static_cast<int>
[function]
[call site]
04229
size
[function]
[call site]
04230
std::max
[function]
[call site]
04231
static_cast<int>
[function]
[call site]
04232
ceil
[function]
[call site]
04233
static_cast<double>
[function]
[call site]
04234
size
[function]
[call site]
04235
size
[function]
[call site]
04236
push_back
[function]
[call site]
04237
get
[function]
[call site]
04238
back
[function]
[call site]
04239
back
[function]
[call site]
04240
set
[function]
[call site]
04241
std::stable_sort
[function]
[call site]
04242
begin
[function]
[call site]
04243
end
[function]
[call site]
04244
at
[function]
[call site]
04245
RDKit::FMCS::MaximumCommonSubgraph::init
[function]
[call site]
04246
empty
[function]
[call site]
04247
RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds
[function]
[call site]
04248
MolToSmiles
[function]
[call site]
04249
getNumAtoms
[function]
[call site]
04250
getNumBonds
[function]
[call site]
04251
empty
[function]
[call site]
04252
RDKit::FMCS::MaximumCommonSubgraph::growSeeds
[function]
[call site]
04253
getMaxNumberBonds
[function]
[call site]
04254
MCS
[function]
[call site]
04255
RDKit::FMCS::MaximumCommonSubgraph::makeInitialSeeds
[function]
[call site]
04256
front
[function]
[call site]
04257
getMaxNumberBonds
[function]
[call site]
04258
size
[function]
[call site]
04259
queryIsBondInRing
[function]
[call site]
04260
RDKit::FMCS::front
[function]
[call site]
04261
checkIfShouldAcceptMCS
[function]
[call site]
04262
std::vector<const
[call site]
04263
RDKit::FMCS::MaximumCommonSubgraph::createSeedFromMCS
[function]
[call site]
04264
push_back
[function]
[call site]
04265
swap
[function]
[call site]
04266
at
[function]
[call site]
04267
at
[function]
[call site]
04268
getMaxNumberAtoms
[function]
[call site]
04269
getMaxNumberBonds
[function]
[call site]
04270
RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol
[function]
[call site]
04271
std::move
[function]
[call site]
04272
std::move
[function]
[call site]
04273
transform
[function]
[call site]
04274
begin
[function]
[call site]
04275
end
[function]
[call site]
04276
std::inserter
[function]
[call site]
04277
boost::python::list_indexing_suite::append
[function]
[call site]
04278
RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol
[function]
[call site]
04279
MolToSmiles
[function]
[call site]
04280
printf
[function]
[call site]
04281
keyssize
[function]
[call site]
04282
fullsize
[function]
[call site]
04283
boost::dynamic_bitset::find_first
[function]
[call site]
04284
getRingInfo
[function]
[call site]
04285
boost::dynamic_bitset::find_next
[function]
[call site]
04286
clear
[function]
[call site]
04287
mol_nm_hash
[function]
[call site]
04288
searchMolCache
[function]
[call site]
04289
SearchValueCache
[function]
[call site]
04290
createCache
[function]
[call site]
04291
elog
[function]
[call site]
04292
MemoryContextAllocZero
[function]
[call site]
04293
MemoryContextAllocZero
[function]
[call site]
04294
MemoryContextAlloc
[function]
[call site]
04295
MemoryContextRegisterResetCallback
[function]
[call site]
04296
cmpDatum
[function]
[call site]
04297
DATUMSIZE
[function]
[call site]
04298
DATUMSIZE
[function]
[call site]
04299
memcmp
[function]
[call site]
04300
DatumGetPointer
[function]
[call site]
04301
DatumGetPointer
[function]
[call site]
04302
Assert
[function]
[call site]
04303
fetchData
[function]
[call site]
04304
DatumGetMolP
[function]
[call site]
04305
MemoryContextAlloc
[function]
[call site]
04306
VARSIZE
[function]
[call site]
04307
memcpy
[function]
[call site]
04308
VARSIZE
[function]
[call site]
04309
fetchData
[function]
[call site]
04310
constructROMol
[function]
[call site]
04311
RDKit::ROMol::ROMol
[function]
[call site]
04312
RDKit::MolPickler::molFromPickle
[function]
[call site]
04313
elog
[function]
[call site]
04314
what
[function]
[call site]
04315
elog
[function]
[call site]
04316
fetchData
[function]
[call site]
04317
MemoryContextSwitchTo
[function]
[call site]
04318
makeMolSignature
[function]
[call site]
04319
RDKit::PatternFingerprintMol
[function]
[call site]
04320
PRECONDITION
[function]
[call site]
04321
PRECONDITION
[function]
[call site]
04322
size
[function]
[call site]
04323
RDKit::ROMol::getNumAtoms
[function]
[call site]
04324
PRECONDITION
[function]
[call site]
04325
ExplicitBitVect::getNumBits
[function]
[call site]
04326
ExplicitBitVect::ExplicitBitVect
[function]
[call site]
04327
ExplicitBitVect::_initForSize
[function]
[call site]
04328
reset
[function]
[call site]
04329
boost::dynamic_bitset<>::dynamic_bitset<>
[function]
[call site]
04330
set
[function]
[call site]
04331
RDKit::updatePatternFingerprint
[function]
[call site]
04332
PRECONDITION
[function]
[call site]
04333
PRECONDITION
[function]
[call site]
04334
size
[function]
[call site]
04335
RDKit::ROMol::getNumAtoms
[function]
[call site]
04336
PRECONDITION
[function]
[call site]
04337
ExplicitBitVect::getNumBits
[function]
[call site]
04338
std::vector::reserve
[function]
[call site]
04339
pattern_flyweight
[function]
[call site]
04340
CHECK_INVARIANT
[function]
[call site]
04341
std::vector::push_back
[function]
[call site]
04342
ROMol::getRingInfo
[function]
[call site]
04343
RDKit::MolOps::fastFindRings
[function]
[call site]
04344
RDKit::ROMol::getNumAtoms
[function]
[call site]
04345
RDKit::ROMol::getNumBonds
[function]
[call site]
04346
RDKit::ROMol::getNumBonds
[function]
[call site]
04347
RDKit::make_query_atoms
[function]
[call site]
04348
hasQuery
[function]
[call site]
04349
getQuery
[function]
[call site]
04350
RDKit::isComplexQuery
[function]
[call site]
04351
PRECONDITION
[function]
[call site]
04352
RDKit::ROMol::hasQuery
[function]
[call site]
04353
atoms
[function]
[call site]
04354
RDKit::ROMol::hasQuery
[function]
[call site]
04355
bonds
[function]
[call site]
04356
RDKit::ROMol::hasQuery
[function]
[call site]
04357
RDKit::Bond::getQuery
[function]
[call site]
04358
PRECONDITION
[function]
[call site]
04359
RDKit::Bond::getQuery
[function]
[call site]
04360
RDKit::Bond::getQuery
[function]
[call site]
04361
RDKit::Bond::getQuery
[function]
[call site]
04362
RDKit::Bond::getQuery
[function]
[call site]
04363
RDKit::Bond::getQuery
[function]
[call site]
04364
getDescription
[function]
[call site]
04365
getNegation
[function]
[call site]
04366
static_cast<BOND_EQUALS_QUERY
[call site]
04367
RDDataManip::PyObjectManager::get
[function]
[call site]
04368
static_cast<BOND_EQUALS_QUERY
[call site]
04369
RDDataManip::PyObjectManager::get
[function]
[call site]
04370
set
[function]
[call site]
04371
getIdx
[function]
[call site]
04372
count_wedged_bonds
[function]
[call site]
04373
RDKit::isPatternComplexQuery
[function]
[call site]
04374
RDKit::ROMol::hasQuery
[function]
[call site]
04375
RDKit::Bond::getQuery
[function]
[call site]
04376
RDKit::Bond::getQuery
[function]
[call site]
04377
set
[function]
[call site]
04378
getIdx
[function]
[call site]
04379
RDKit::isTautomerBondQuery
[function]
[call site]
04380
RDKit::Bond::getQuery
[function]
[call site]
04381
set
[function]
[call site]
04382
getIdx
[function]
[call site]
04383
RDKit::SubstructMatch
[function]
[call site]
04384
getNumAtoms
[function]
[call site]
04385
getNumBonds
[function]
[call site]
04386
hash_combine
[function]
[call site]
04387
ExplicitBitVect::setBit
[function]
[call site]
04388
IndexErrorException
[function]
[call site]
04389
size
[function]
[call site]
04390
hash_combine
[function]
[call site]
04391
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
04392
Eigen::internal::tuple_impl::tie
[function]
[call site]
04393
getEdges
[function]
[call site]
04394
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
04395
Bond*::getBeginAtomIdx
[function]
[call site]
04396
Bond*::getEndAtomIdx
[function]
[call site]
04397
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
04398
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
04399
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
04400
Bond*::getIsAromatic
[function]
[call site]
04401
RDKit::SubstanceGroup::getBondType
[function]
[call site]
04402
RDKit::SubstanceGroup::getBondType
[function]
[call site]
04403
RDKit::SubstanceGroup::getBondType
[function]
[call site]
04404
hash_combine
[function]
[call site]
04405
Bond*::getIsAromatic
[function]
[call site]
04406
hash_combine
[function]
[call site]
04407
RDKit::SubstanceGroup::getBondType
[function]
[call site]
04408
RDKit::SubstanceGroup::getBondType
[function]
[call site]
04409
hash_combine
[function]
[call site]
04410
ExplicitBitVect::setBit
[function]
[call site]
04411
ExplicitBitVect::setBit
[function]
[call site]
04412
getSubstructFpSize
[function]
[call site]
04413
initRDKitGUC
[function]
[call site]
04414
DefineCustomRealVariable
[function]
[call site]
04415
DefineCustomRealVariable
[function]
[call site]
04416
DefineCustomBoolVariable
[function]
[call site]
04417
DefineCustomBoolVariable
[function]
[call site]
04418
DefineCustomIntVariable
[function]
[call site]
04419
DefineCustomIntVariable
[function]
[call site]
04420
DefineCustomIntVariable
[function]
[call site]
04421
DefineCustomIntVariable
[function]
[call site]
04422
DefineCustomIntVariable
[function]
[call site]
04423
DefineCustomIntVariable
[function]
[call site]
04424
DefineCustomIntVariable
[function]
[call site]
04425
DefineCustomIntVariable
[function]
[call site]
04426
DefineCustomIntVariable
[function]
[call site]
04427
DefineCustomIntVariable
[function]
[call site]
04428
DefineCustomIntVariable
[function]
[call site]
04429
DefineCustomBoolVariable
[function]
[call site]
04430
DefineCustomRealVariable
[function]
[call site]
04431
DefineCustomBoolVariable
[function]
[call site]
04432
DefineCustomRealVariable
[function]
[call site]
04433
DefineCustomBoolVariable
[function]
[call site]
04434
DefineCustomIntVariable
[function]
[call site]
04435
DefineCustomIntVariable
[function]
[call site]
04436
DefineCustomIntVariable
[function]
[call site]
04437
BitVectToBinaryText
[function]
[call site]
04438
ExplicitBitVect::getNumBits
[function]
[call site]
04439
ExplicitBitVect::getNumBits
[function]
[call site]
04440
ExplicitBitVect::getNumBits
[function]
[call site]
04441
SparseBitVect::getBit
[function]
[call site]
04442
checkIndex
[function]
[call site]
04443
IndexErrorException
[function]
[call site]
04444
count
[function]
[call site]
04445
ExplicitBitVect::getNumBits
[function]
[call site]
04446
palloc0
[function]
[call site]
04447
memcpy
[function]
[call site]
04448
VARDATA
[function]
[call site]
04449
std::string::data
[function]
[call site]
04450
size
[function]
[call site]
04451
SET_VARSIZE
[function]
[call site]
04452
elog
[function]
[call site]
04453
MemoryContextSwitchTo
[function]
[call site]
04454
DatumGetXQMolP
[function]
[call site]
04455
MemoryContextAlloc
[function]
[call site]
04456
VARSIZE
[function]
[call site]
04457
memcpy
[function]
[call site]
04458
VARSIZE
[function]
[call site]
04459
fetchData
[function]
[call site]
04460
constructXQMol
[function]
[call site]
04461
RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol
[function]
[call site]
04462
RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromBinary
[function]
[call site]
04463
write
[function]
[call site]
04464
std::string::c_str
[function]
[call site]
04465
std::string::length
[function]
[call site]
04466
streamRead
[function]
[call site]
04467
ValueErrorException
[function]
[call site]
04468
streamRead
[function]
[call site]
04469
ValueErrorException
[function]
[call site]
04470
streamRead
[function]
[call site]
04471
streamRead
[function]
[call site]
04472
std::make_unique<RWMol>
[function]
[call site]
04473
streamRead
[function]
[call site]
04474
std::make_unique<MolBundle>
[function]
[call site]
04475
streamRead
[function]
[call site]
04476
std::make_unique<TautomerQuery>
[function]
[call site]
04477
readTautomerQueries
[function]
[call site]
04478
UNDER_CONSTRUCTION
[function]
[call site]
04479
RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromJSON
[function]
[call site]
04480
std::istringstream::str
[function]
[call site]
04481
bpt::read_json
[function]
[call site]
04482
RDDataManip::PyObjectManager::get
[function]
[call site]
04483
from_pt<ExtendedQueryMol::RWMol_T>
[function]
[call site]
04484
from_pt<ExtendedQueryMol::MolBundle_T>
[function]
[call site]
04485
from_pt<ExtendedQueryMol::TautomerQuery_T>
[function]
[call site]
04486
from_pt<ExtendedQueryMol::TautomerBundle_T>
[function]
[call site]
04487
UNDER_CONSTRUCTION
[function]
[call site]
04488
ValueErrorException
[function]
[call site]
04489
elog
[function]
[call site]
04490
what
[function]
[call site]
04491
elog
[function]
[call site]
04492
what
[function]
[call site]
04493
elog
[function]
[call site]
04494
DatumGetBfpP
[function]
[call site]
04495
MemoryContextAlloc
[function]
[call site]
04496
VARSIZE
[function]
[call site]
04497
memcpy
[function]
[call site]
04498
VARSIZE
[function]
[call site]
04499
fetchData
[function]
[call site]
04500
constructCBfp
[function]
[call site]
04501
VARDATA
[function]
[call site]
04502
VARSIZE
[function]
[call site]
04503
std::string::string
[function]
[call site]
04504
elog
[function]
[call site]
04505
fetchData
[function]
[call site]
04506
MemoryContextSwitchTo
[function]
[call site]
04507
makeBfpSignature
[function]
[call site]
04508
palloc0
[function]
[call site]
04509
SET_VARSIZE
[function]
[call site]
04510
bitstringWeight
[function]
[call site]
04511
POPCNT
[function]
[call site]
04512
POPCNT
[function]
[call site]
04513
POPCNT
[function]
[call site]
04514
POPCNT
[function]
[call site]
04515
POPCNT
[function]
[call site]
04516
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
04517
PRECONDITION
[function]
[call site]
04518
RDKit::make_query_atoms
[function]
[call site]
04519
getIdx
[function]
[call site]
04520
RDKit::SmilesWrite::GetAtomSmiles
[function]
[call site]
04521
RDKit::grab_str
[function]
[call site]
04522
format
[function]
[call site]
04523
ROMol::getConformer
[function]
[call site]
04524
Conformer::getAtomPos
[function]
[call site]
04525
getIdx
[function]
[call site]
04526
hasProp
[function]
[call site]
04527
getProp
[function]
[call site]
04528
getDrawCoords
[function]
[call site]
04529
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
04530
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
04531
outputMetaData
[function]
[call site]
04532
count_wedged_bonds
[function]
[call site]
04533
getIdx
[function]
[call site]
04534
getBeginAtomIdx
[function]
[call site]
04535
getEndAtomIdx
[function]
[call site]
04536
RDKit::SmilesWrite::GetBondSmiles
[function]
[call site]
04537
outputMetaData
[function]
[call site]
04538
memcpy
[function]
[call site]
04539
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
04540
MemoryContextSwitchTo
[function]
[call site]
04541
DatumGetSfpP
[function]
[call site]
04542
MemoryContextAlloc
[function]
[call site]
04543
VARSIZE
[function]
[call site]
04544
memcpy
[function]
[call site]
04545
VARSIZE
[function]
[call site]
04546
fetchData
[function]
[call site]
04547
constructCSfp
[function]
[call site]
04548
VARDATA
[function]
[call site]
04549
VARSIZE
[function]
[call site]
04550
RDKit::getSparseFP
[function]
[call site]
04551
RDKit::getSparseFPBulk
[function]
[call site]
04552
AtomPair::getAtomPairGenerator<std::uint64_t>
[function]
[call site]
04553
MorganFingerprint::getMorganGenerator<std::uint64_t>
[function]
[call site]
04554
RDKitFP::getRDKitFPGenerator<std::uint64_t>
[function]
[call site]
04555
TopologicalTorsion::getTopologicalTorsionGenerator<std::uint64_t>
[function]
[call site]
04556
UnimplementedFPException
[function]
[call site]
04557
std::vector<SparseBitVect
[call site]
04558
RDKit::FMCS::push_back
[function]
[call site]
04559
RDKit::FMCS::push_back
[function]
[call site]
04560
back
[function]
[call site]
04561
RDKit::FingerprintGenerator<OutputType>::getSparseFingerprint
[function]
[call site]
04562
std::min
[function]
[call site]
04563
tmax
[function]
[call site]
04564
std::max
[function]
[call site]
04565
getResultSize
[function]
[call site]
04566
size
[function]
[call site]
04567
setupTempAdditionalOutput
[function]
[call site]
04568
RDKit::ROMol::getNumAtoms
[function]
[call site]
04569
RDKit::FingerprintGenerator<OutputType>::getFingerprintHelper
[function]
[call site]
04570
RDKit::RDProps::hasProp
[function]
[call site]
04571
std::unique_ptr<ROMol>
[function]
[call site]
04572
RDKit::ROMol::ROMol
[function]
[call site]
04573
RDKit::MolOps::assignStereochemistry
[function]
[call site]
04574
std::unique_ptr::get
[function]
[call site]
04575
reinitAdditionalOutput
[function]
[call site]
04576
RDKit::ROMol::getNumAtoms
[function]
[call site]
04577
std::unique_ptr::reset
[function]
[call site]
04578
std::vector<std::uint32_t>::uint32_t>
[function]
[call site]
04579
std::unique_ptr::reset
[function]
[call site]
04580
getAtomInvariants
[function]
[call site]
04581
std::unique_ptr::reset
[function]
[call site]
04582
std::vector<std::uint32_t>::uint32_t>
[function]
[call site]
04583
std::unique_ptr::reset
[function]
[call site]
04584
getBondInvariants
[function]
[call site]
04585
getEnvironments
[function]
[call site]
04586
std::unique_ptr::get
[function]
[call site]
04587
std::unique_ptr::get
[function]
[call site]
04588
std::make_unique<SparseIntVect<OutputType>>
[function]
[call site]
04589
getResultSize
[function]
[call site]
04590
std::unique_ptr::reset
[function]
[call site]
04591
rng_type::rng_type
[function]
[call site]
04592
std::unique_ptr::reset
[function]
[call site]
04593
distrib_type::distrib_type
[function]
[call site]
04594
std::unique_ptr::reset
[function]
[call site]
04595
source_type::source_type
[function]
[call site]
04596
getBitId
[function]
[call site]
04597
PRECONDITION
[function]
[call site]
04598
tmax
[function]
[call site]
04599
RDKit::pullPackedIntFromString
[function]
[call site]
04600
UCHAR
[function]
[call site]
04601
UCHAR
[function]
[call site]
04602
UCHAR
[function]
[call site]
04603
UCHAR
[function]
[call site]
04604
UCHAR
[function]
[call site]
04605
UCHAR
[function]
[call site]
04606
UCHAR
[function]
[call site]
04607
std::unique_ptr::get
[function]
[call site]
04608
std::unique_ptr::get
[function]
[call site]
04609
RDKit::SparseIntVect::setVal
[function]
[call site]
04610
RDKit::SparseIntVect::checkIndex
[function]
[call site]
04611
tmax
[function]
[call site]
04612
IndexErrorException
[function]
[call site]
04613
static_cast<int>
[function]
[call site]
04614
erase
[function]
[call site]
04615
RDKit::SparseIntVect::getVal
[function]
[call site]
04616
RDKit::SparseIntVect::checkIndex
[function]
[call site]
04617
IndexErrorException
[function]
[call site]
04618
static_cast<int>
[function]
[call site]
04619
find
[function]
[call site]
04620
end
[function]
[call site]
04621
updateAdditionalOutput
[function]
[call site]
04622
std::unique_ptr::seed
[function]
[call site]
04623
static_cast<rng_type::result_type>
[function]
[call site]
04624
RDKit::SparseIntVect::setVal
[function]
[call site]
04625
RDKit::SparseIntVect::getVal
[function]
[call site]
04626
updateAdditionalOutput
[function]
[call site]
04627
std::make_unique<SparseBitVect>
[function]
[call site]
04628
auto::getNonzeroElements
[function]
[call site]
04629
size
[function]
[call site]
04630
static_cast<int>
[function]
[call site]
04631
size
[function]
[call site]
04632
SparseBitVect::setBit
[function]
[call site]
04633
ValueErrorException
[function]
[call site]
04634
checkIndex
[function]
[call site]
04635
IndexErrorException
[function]
[call site]
04636
insert
[function]
[call site]
04637
duplicateAdditionalOutputBit
[function]
[call site]
04638
static_cast<OutputType>
[function]
[call site]
04639
SparseBitVect::setBit
[function]
[call site]
04640
elog
[function]
[call site]
04641
fetchData
[function]
[call site]
04642
MemoryContextSwitchTo
[function]
[call site]
04643
makeSfpSignature
[function]
[call site]
04644
palloc0
[function]
[call site]
04645
SET_VARSIZE
[function]
[call site]
04646
VARDATA
[function]
[call site]
04647
auto*::getNonzeroElements
[function]
[call site]
04648
auto*::getNonzeroElements
[function]
[call site]
04649
MemoryContextSwitchTo
[function]
[call site]
04650
DatumGetReactionP
[function]
[call site]
04651
MemoryContextAlloc
[function]
[call site]
04652
VARSIZE
[function]
[call site]
04653
memcpy
[function]
[call site]
04654
VARSIZE
[function]
[call site]
04655
fetchData
[function]
[call site]
04656
constructChemReact
[function]
[call site]
04657
RDKit::ChemicalReaction::ChemicalReaction
[function]
[call site]
04658
RDKit::ReactionPickler::reactionFromPickle
[function]
[call site]
04659
PRECONDITION
[function]
[call site]
04660
streamRead
[function]
[call site]
04661
ReactionPicklerException
[function]
[call site]
04662
streamRead
[function]
[call site]
04663
ReactionPicklerException
[function]
[call site]
04664
streamRead
[function]
[call site]
04665
streamRead
[function]
[call site]
04666
streamRead
[function]
[call site]
04667
BOOST_LOG
[function]
[call site]
04668
RDKit::ReactionPickler::_depickle
[function]
[call site]
04669
PRECONDITION
[function]
[call site]
04670
streamRead
[function]
[call site]
04671
streamRead
[function]
[call site]
04672
streamRead
[function]
[call site]
04673
streamRead
[function]
[call site]
04674
RDKit::setImplicitPropertiesFlag
[function]
[call site]
04675
streamRead
[function]
[call site]
04676
ReactionPicklerException
[function]
[call site]
04677
RDKit::RWMol
[function]
[call site]
04678
RDKit::MolPickler::molFromPickle
[function]
[call site]
04679
RDKit::addReactantTemplate
[function]
[call site]
04680
RDKit::FMCS::push_back
[function]
[call site]
04681
RDKit::FMCS::push_back
[function]
[call site]
04682
back
[function]
[call site]
04683
rdcast<unsigned
[call site]
04684
size
[function]
[call site]
04685
ROMOL_SPTR
[function]
[call site]
04686
streamRead
[function]
[call site]
04687
ReactionPicklerException
[function]
[call site]
04688
streamRead
[function]
[call site]
04689
ReactionPicklerException
[function]
[call site]
04690
RDKit::RWMol
[function]
[call site]
04691
RDKit::MolPickler::molFromPickle
[function]
[call site]
04692
RDKit::addProductTemplate
[function]
[call site]
04693
RDKit::FMCS::push_back
[function]
[call site]
04694
RDKit::FMCS::push_back
[function]
[call site]
04695
back
[function]
[call site]
04696
rdcast<unsigned
[call site]
04697
size
[function]
[call site]
04698
ROMOL_SPTR
[function]
[call site]
04699
streamRead
[function]
[call site]
04700
ReactionPicklerException
[function]
[call site]
04701
streamRead
[function]
[call site]
04702
ReactionPicklerException
[function]
[call site]
04703
RDKit::RWMol
[function]
[call site]
04704
RDKit::MolPickler::molFromPickle
[function]
[call site]
04705
RDKit::addAgentTemplate
[function]
[call site]
04706
RDKit::FMCS::push_back
[function]
[call site]
04707
RDKit::FMCS::push_back
[function]
[call site]
04708
back
[function]
[call site]
04709
rdcast<unsigned
[call site]
04710
size
[function]
[call site]
04711
ROMOL_SPTR
[function]
[call site]
04712
streamRead
[function]
[call site]
04713
ReactionPicklerException
[function]
[call site]
04714
streamRead
[function]
[call site]
04715
streamRead
[function]
[call site]
04716
updateSubstructMatchParamsFromJSON
[function]
[call site]
04717
RDKit::getSubstructParams
[function]
[call site]
04718
streamRead
[function]
[call site]
04719
ReactionPicklerException
[function]
[call site]
04720
streamRead
[function]
[call site]
04721
RDKit::ReactionPickler::_unpickleProperties
[function]
[call site]
04722
streamReadProps
[function]
[call site]
04723
streamRead
[function]
[call site]
04724
ReactionPicklerException
[function]
[call site]
04725
RDKit::ReactionPickler::reactionFromPickle
[function]
[call site]
04726
elog
[function]
[call site]
04727
what
[function]
[call site]
04728
elog
[function]
[call site]
04729
fetchData
[function]
[call site]
04730
MemoryContextSwitchTo
[function]
[call site]
04731
makeReactionSign
[function]
[call site]
04732
static_cast<FingerprintType>
[function]
[call site]
04733
getReactionSubstructFpType
[function]
[call site]
04734
initRDKitGUC
[function]
[call site]
04735
getReactionSubstructFpSize
[function]
[call site]
04736
initRDKitGUC
[function]
[call site]
04737
getIgnoreReactionAgents
[function]
[call site]
04738
initRDKitGUC
[function]
[call site]
04739
getReactionStructuralFPAgentBitRatio
[function]
[call site]
04740
initRDKitGUC
[function]
[call site]
04741
RDKit::StructuralFingerprintChemReaction
[function]
[call site]
04742
PRECONDITION
[function]
[call site]
04743
ceil
[function]
[call site]
04744
static_cast<double>
[function]
[call site]
04745
RDKit::generateFingerprintChemReactionAsBitVect
[function]
[call site]
04746
PRECONDITION
[function]
[call site]
04747
ExplicitBitVect::ExplicitBitVect
[function]
[call site]
04748
RDKit::getStartIterator
[function]
[call site]
04749
RDKit::beginReactantTemplates
[function]
[call site]
04750
DemoContainer::begin
[function]
[call site]
04751
DemoContainer::begin
[function]
[call site]
04752
RDKit::beginProductTemplates
[function]
[call site]
04753
DemoContainer::begin
[function]
[call site]
04754
DemoContainer::begin
[function]
[call site]
04755
RDKit::beginAgentTemplates
[function]
[call site]
04756
DemoContainer::begin
[function]
[call site]
04757
DemoContainer::begin
[function]
[call site]
04758
RDKit::getEndIterator
[function]
[call site]
04759
RDKit::endReactantTemplates
[function]
[call site]
04760
boost::python::list_indexing_suite::append
[function]
[call site]
04761
push_back
[function]
[call site]
04762
RDKit::endProductTemplates
[function]
[call site]
04763
boost::python::list_indexing_suite::append
[function]
[call site]
04764
push_back
[function]
[call site]
04765
RDKit::endAgentTemplates
[function]
[call site]
04766
boost::python::list_indexing_suite::append
[function]
[call site]
04767
push_back
[function]
[call site]
04768
generateFingerprintAsBitVect
[function]
[call site]
04769
RDKit::ROMol::updatePropertyCache
[function]
[call site]
04770
RDKit::AtomPair::AtomPairArguments::AtomPairArguments
[function]
[call site]
04771
PRECONDITION
[function]
[call site]
04772
RDKit::AtomPair::getAtomPairGenerator<std::uint32_t>
[function]
[call site]
04773
std::unique_ptr::getFingerprint
[function]
[call site]
04774
RDKit::RDKitFP::RDKitFPArguments::RDKitFPArguments
[function]
[call site]
04775
PRECONDITION
[function]
[call site]
04776
PRECONDITION
[function]
[call site]
04777
RDKit::RDKitFP::getRDKitFPGenerator<std::uint32_t>
[function]
[call site]
04778
std::unique_ptr::getFingerprint
[function]
[call site]
04779
RDKit::TopologicalTorsion::TopologicalTorsionArguments::TopologicalTorsionArguments
[function]
[call site]
04780
RDKit::TopologicalTorsion::getTopologicalTorsionGenerator<
[call site]
04781
std::uint64_t>
[function]
[call site]
04782
std::unique_ptr::getFingerprint
[function]
[call site]
04783
RDKit::ROMol::getRingInfo
[function]
[call site]
04784
RDKit::ROMol::updatePropertyCache
[function]
[call site]
04785
RDKit::MolOps::findSSSR
[function]
[call site]
04786
RDKit::MorganFingerprint::getMorganGenerator<std::uint32_t>
[function]
[call site]
04787
std::unique_ptr::getFingerprint
[function]
[call site]
04788
RDKit::PatternFingerprintMol
[function]
[call site]
04789
RDKit::ChemicalReactionException
[function]
[call site]
04790
std::stringstream::str
[function]
[call site]
04791
RDKit::generateFingerprintChemReactionAsBitVect
[function]
[call site]
04792
ExplicitBitVect::ExplicitBitVect
[function]
[call site]
04793
RDKit::generateFingerprintChemReactionAsBitVect
[function]
[call site]
04794
BitVectToBinaryText
[function]
[call site]
04795
palloc0
[function]
[call site]
04796
memcpy
[function]
[call site]
04797
VARDATA
[function]
[call site]
04798
std::string::data
[function]
[call site]
04799
size
[function]
[call site]
04800
SET_VARSIZE
[function]
[call site]
04801
elog
[function]
[call site]
04802
MemoryContextSwitchTo
[function]
[call site]
04803
elog
[function]
[call site]
04804
MemoryContextAllocZero
[function]
[call site]
04805
makeEntry
[function]
[call site]
04806
MemoryContextAlloc
[function]
[call site]
04807
DATUMSIZE
[function]
[call site]
04808
memcpy
[function]
[call site]
04809
DatumGetPointer
[function]
[call site]
04810
DatumGetPointer
[function]
[call site]
04811
DATUMSIZE
[function]
[call site]
04812
fetchData
[function]
[call site]
04813
cmpDatum
[function]
[call site]
04814
moveFirst
[function]
[call site]
04815
Assert
[function]
[call site]
04816
Assert
[function]
[call site]
04817
Assert
[function]
[call site]
04818
Assert
[function]
[call site]
04819
Assert
[function]
[call site]
04820
fetchData
[function]
[call site]
04821
MemoryContextAllocZero
[function]
[call site]
04822
makeEntry
[function]
[call site]
04823
fetchData
[function]
[call site]
04824
cleanupData
[function]
[call site]
04825
pfree
[function]
[call site]
04826
DatumGetPointer
[function]
[call site]
04827
pfree
[function]
[call site]
04828
freeCROMol
[function]
[call site]
04829
pfree
[function]
[call site]
04830
pfree
[function]
[call site]
04831
freeCXQMol
[function]
[call site]
04832
pfree
[function]
[call site]
04833
pfree
[function]
[call site]
04834
freeCBfp
[function]
[call site]
04835
pfree
[function]
[call site]
04836
pfree
[function]
[call site]
04837
freeCSfp
[function]
[call site]
04838
pfree
[function]
[call site]
04839
pfree
[function]
[call site]
04840
freeChemReaction
[function]
[call site]
04841
pfree
[function]
[call site]
04842
elog
[function]
[call site]
04843
memset
[function]
[call site]
04844
moveFirst
[function]
[call site]
04845
makeEntry
[function]
[call site]
04846
fetchData
[function]
[call site]
04847
qsort
[function]
[call site]
04848
PG_GETARG_DATUM
[function]
[call site]
04849
Assert
[function]
[call site]
04850
Assert
[function]
[call site]
04851
strlen
[function]
[call site]
04852
free
[function]
[call site]
04853
PG_RETURN_CSTRING
[function]
[call site]
04854
boost::python::list_indexing_suite::append
[function]
[call site]
04855
push_back
[function]
[call site]
04856
RDKit::FMCS::erase
[function]
[call site]
04857
RDKit::FMCS::erase
[function]
[call site]
04858
RDKit::FMCS::erase
[function]
[call site]
04859
RDKit::FMCS::erase
[function]
[call site]
04860
RDKit::ConjElectrons::updateDegCount
[function]
[call site]
04861
reinterpret_cast<const
[call site]
04862
hash_range
[function]
[call site]
04863
RDKit::ResonanceUtils::updateV
[function]
[call site]
04864
RDKit::ConjElectrons::currElectrons
[function]
[call site]
04865
RDKit::ConjElectrons::ConjElectrons
[function]
[call site]
04866
RDKit::AtomElectrons::assignNonBonded
[function]
[call site]
04867
RDKit::ConjElectrons::assignFormalChargesAndStore
[function]
[call site]
04868
get
[function]
[call site]
04869
size
[function]
[call site]
04870
size
[function]
[call site]
04871
size
[function]
[call site]
04872
std::stack::empty
[function]
[call site]
04873
std::stack::top
[function]
[call site]
04874
std::stack::pop
[function]
[call site]
04875
RDKit::ResonanceMolSupplier::storeCEMap
[function]
[call site]
04876
RDKit::CEVect2::CEVect2
[function]
[call site]
04877
reserve
[function]
[call site]
04878
size
[function]
[call site]
04879
DemoContainer::begin
[function]
[call site]
04880
boost::python::list_indexing_suite::append
[function]
[call site]
04881
push_back
[function]
[call site]
04882
std::sort
[function]
[call site]
04883
begin
[function]
[call site]
04884
end
[function]
[call site]
04885
begin
[function]
[call site]
04886
end
[function]
[call site]
04887
hash
[function]
[call site]
04888
hash
[function]
[call site]
04889
push_back
[function]
[call site]
04890
back
[function]
[call site]
04891
RDKit::ResonanceMolSupplier::mainLoop
[function]
[call site]
04892
emplace_back
[function]
[call site]
04893
std::async
[function]
[call site]
04894
get
[function]
[call site]
04895
RDKit::ResonanceMolSupplier::setResonanceMolSupplierLength
[function]
[call site]
04896
size
[function]
[call site]
04897
ceCount
[function]
[call site]
04898
static_cast<unsigned
[call site]
04899
RDKit::ResonanceMolSupplier::trimCeVect2
[function]
[call site]
04900
depth
[function]
[call site]
04901
ceCountAtDepth
[function]
[call site]
04902
depth
[function]
[call site]
04903
ceCountAtDepth
[function]
[call site]
04904
getCE
[function]
[call site]
04905
resize
[function]
[call site]
04906
RDKit::ResonanceMolSupplier::prepEnumIdxVect
[function]
[call site]
04907
resize
[function]
[call site]
04908
RDKit::ResonanceMolSupplier::idxToCEPerm
[function]
[call site]
04909
resize
[function]
[call site]
04910
ceCount
[function]
[call site]
04911
ceCount
[function]
[call site]
04912
idxToDepthWidth
[function]
[call site]
04913
RDKit::ResonanceMolSupplier::idxToCEPerm
[function]
[call site]
04914
resize
[function]
[call site]
04915
ceCount
[function]
[call site]
04916
ceCount
[function]
[call site]
04917
idxToDepthWidth
[function]
[call site]
04918
std::sort
[function]
[call site]
04919
std::vector::begin
[function]
[call site]
04920
std::vector::end
[function]
[call site]
04921
getIdx
[function]
[call site]
04922
RDKit::ResonanceMolSupplier::setProgressCallback
[function]
[call site]
04923
getIdx
[function]
[call site]
04924
RDKit::ROMol::getNumAtoms
[function]
[call site]
04925
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
04926
std::sort
[function]
[call site]
04927
DemoContainer::begin
[function]
[call site]
04928
DemoContainer::begin
[function]
[call site]
04929
boost::python::list_indexing_suite::append
[function]
[call site]
04930
push_back
[function]
[call site]
04931
memset
[function]
[call site]
04932
RDKit::ROMol::getNumAtoms
[function]
[call site]
04933
RDKit::Canon::detail::rankWithFunctor
[function]
[call site]
04934
RDKit::ROMol::getNumAtoms
[function]
[call site]
04935
RDKit::Canon::rankFragmentAtoms
[function]
[call site]
04936
RDKit::Canon::rankFragmentAtoms
[function]
[call site]
04937
RDKit::Chirality::updateAtoms
[function]
[call site]
04938
RDKit::make_query_atoms
[function]
[call site]
04939
getIdx
[function]
[call site]
04940
RDKit::Chirality::detail::getStereoInfo
[function]
[call site]
04941
std::vector<StereoInfo>::push_back
[function]
[call site]
04942
std::move
[function]
[call site]
04943
std::vector::reserve
[function]
[call site]
04944
size
[function]
[call site]
04945
std::find
[function]
[call site]
04946
std::vector::begin
[function]
[call site]
04947
std::vector::end
[function]
[call site]
04948
std::vector::end
[function]
[call site]
04949
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
04950
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
04951
std::vector::push_back
[function]
[call site]
04952
std::sort
[function]
[call site]
04953
DemoContainer::begin
[function]
[call site]
04954
boost::python::list_indexing_suite::append
[function]
[call site]
04955
countSwapsToInterconvert
[function]
[call site]
04956
RDKit::Chirality::getAtomCompareSymbol
[function]
[call site]
04957
RDKit::Chirality::getAtomCompareSymbol
[function]
[call site]
04958
set
[function]
[call site]
04959
std::vector<StereoInfo>::push_back
[function]
[call site]
04960
std::move
[function]
[call site]
04961
RDKit::Chirality::getAtomCompareSymbol
[function]
[call site]
04962
ROMol::getRingInfo
[function]
[call site]
04963
ROMol::getRingInfo
[function]
[call site]
04964
ROMol::getRingInfo
[function]
[call site]
04965
RDKit::Chirality::updateBonds
[function]
[call site]
04966
count_wedged_bonds
[function]
[call site]
04967
getIdx
[function]
[call site]
04968
RDKit::Chirality::detail::getStereoInfo
[function]
[call site]
04969
ASSERT_INVARIANT
[function]
[call site]
04970
size
[function]
[call site]
04971
ASSERT_INVARIANT
[function]
[call site]
04972
set
[function]
[call site]
04973
std::vector<StereoInfo>::push_back
[function]
[call site]
04974
std::move
[function]
[call site]
04975
RDKit::Chirality::areStereobondControllingAtomsDupes
[function]
[call site]
04976
PRECONDITION
[function]
[call site]
04977
ROMol::getRingInfo
[function]
[call site]
04978
atomMembers
[function]
[call site]
04979
atomMembers
[function]
[call site]
04980
DemoContainer::begin
[function]
[call site]
04981
DemoContainer::begin
[function]
[call site]
04982
boost::python::list_indexing_suite::append
[function]
[call site]
04983
boost::python::list_indexing_suite::append
[function]
[call site]
04984
atomRings
[function]
[call site]
04985
size
[function]
[call site]
04986
Bond::getBeginAtomIdx
[function]
[call site]
04987
Bond::getEndAtomIdx
[function]
[call site]
04988
std::find
[function]
[call site]
04989
DemoContainer::begin
[function]
[call site]
04990
boost::python::list_indexing_suite::append
[function]
[call site]
04991
boost::python::list_indexing_suite::append
[function]
[call site]
04992
DemoContainer::begin
[function]
[call site]
04993
size
[function]
[call site]
04994
size
[function]
[call site]
04995
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
04996
ROMol::atomBonds
[function]
[call site]
04997
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
04998
getOtherAtomIdx
[function]
[call site]
04999
std::find
[function]
[call site]
05000
DemoContainer::begin
[function]
[call site]
05001
boost::python::list_indexing_suite::append
[function]
[call site]
05002
boost::python::list_indexing_suite::append
[function]
[call site]
05003
getIdx
[function]
[call site]
05004
getIdx
[function]
[call site]
05005
swap
[function]
[call site]
05006
RDKit::Chirality::areStereobondControllingAtomsDupes
[function]
[call site]
05007
swap
[function]
[call site]
05008
set
[function]
[call site]
05009
std::vector<StereoInfo>::push_back
[function]
[call site]
05010
std::move
[function]
[call site]
05011
RDKit::Chirality::getBondSymbol
[function]
[call site]
05012
RDKit::Chirality::cleanMolStereo
[function]
[call site]
05013
RDKit::make_query_atoms
[function]
[call site]
05014
getIdx
[function]
[call site]
05015
getChiralTag
[function]
[call site]
05016
setChiralTag
[function]
[call site]
05017
ROMol::atomBonds
[function]
[call site]
05018
getBondDir
[function]
[call site]
05019
setBondDir
[function]
[call site]
05020
setProp
[function]
[call site]
05021
count_wedged_bonds
[function]
[call site]
05022
getIdx
[function]
[call site]
05023
setStereo
[function]
[call site]
05024
setBondDir
[function]
[call site]
05025
getStereoAtoms
[function]
[call site]
05026
count_wedged_bonds
[function]
[call site]
05027
getBondDir
[function]
[call site]
05028
getBeginAtom
[function]
[call site]
05029
getEndAtom
[function]
[call site]
05030
ROMol::atomBonds
[function]
[call site]
05031
getStereo
[function]
[call site]
05032
setBondDir
[function]
[call site]
05033
RDKit::ROMol::getNumAtoms
[function]
[call site]
05034
std::to_string
[function]
[call site]
05035
RDKit::ROMol::getNumBonds
[function]
[call site]
05036
std::to_string
[function]
[call site]
05037
RDKit::Chirality::flagRingStereo
[function]
[call site]
05038
std::vector::clear
[function]
[call site]
05039
RDKit::Canon::detail::initFragmentCanonAtoms
[function]
[call site]
05040
memset
[function]
[call site]
05041
RDKit::ROMol::getNumAtoms
[function]
[call site]
05042
RDKit::Canon::detail::rankWithFunctor
[function]
[call site]
05043
RDKit::ROMol::getNumAtoms
[function]
[call site]
05044
RDKit::Canon::rankFragmentAtoms
[function]
[call site]
05045
RDKit::Chirality::updateAtoms
[function]
[call site]
05046
RDKit::Chirality::updateBonds
[function]
[call site]
05047
RDKit::make_query_atoms
[function]
[call site]
05048
setProp
[function]
[call site]
05049
getIdx
[function]
[call site]
05050
Canon::detail::freeCanonAtoms
[function]
[call site]
05051
RDKit::RDProps::setProp
[function]
[call site]
05052
RDKit::RDProps::getPropIfPresent
[function]
[call site]
05053
std::find
[function]
[call site]
05054
DemoContainer::begin
[function]
[call site]
05055
boost::python::list_indexing_suite::append
[function]
[call site]
05056
boost::python::list_indexing_suite::append
[function]
[call site]
05057
RDKit::FMCS::push_back
[function]
[call site]
05058
setVal
[function]
[call site]
05059
setVal
[function]
[call site]
05060
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05061
RDKit::Chirality::updateDoubleBondStereo
[function]
[call site]
05062
RDKit::ROMol::getNumBonds
[function]
[call site]
05063
RDKit::ROMol::getBondWithIdx
[function]
[call site]
05064
set
[function]
[call site]
05065
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05066
auto::setStereo
[function]
[call site]
05067
TEST_ASSERT
[function]
[call site]
05068
size
[function]
[call site]
05069
RDKit::Bond::setStereoAtoms
[function]
[call site]
05070
PRECONDITION
[function]
[call site]
05071
getOwningMol
[function]
[call site]
05072
getBeginAtomIdx
[function]
[call site]
05073
PRECONDITION
[function]
[call site]
05074
getOwningMol
[function]
[call site]
05075
getEndAtomIdx
[function]
[call site]
05076
getStereoAtoms
[function]
[call site]
05077
RDKit::RDProps::clear
[function]
[call site]
05078
RDKit::FMCS::push_back
[function]
[call site]
05079
RDKit::FMCS::push_back
[function]
[call site]
05080
back
[function]
[call site]
05081
RDKit::FMCS::push_back
[function]
[call site]
05082
auto::setStereo
[function]
[call site]
05083
auto::setStereo
[function]
[call site]
05084
BOOST_LOG
[function]
[call site]
05085
size
[function]
[call site]
05086
RDKit::Bond::setStereoAtoms
[function]
[call site]
05087
auto::setStereo
[function]
[call site]
05088
auto::setStereo
[function]
[call site]
05089
RDKit::QueryBond::setBondDir
[function]
[call site]
05090
makeBondDirEqualsQuery
[function]
[call site]
05091
RDKit::Chirality::assignBondCisTrans
[function]
[call site]
05092
size
[function]
[call site]
05093
RDKit::ROMol::getBondWithIdx
[function]
[call site]
05094
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05095
auto::getBeginAtomIdx
[function]
[call site]
05096
CHECK_INVARIANT
[function]
[call site]
05097
RDKit::Atropisomers::getBondDir
[function]
[call site]
05098
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05099
auto::getBeginAtomIdx
[function]
[call site]
05100
CHECK_INVARIANT
[function]
[call site]
05101
RDKit::Atropisomers::getBondDir
[function]
[call site]
05102
auto::getBeginAtomIdx
[function]
[call site]
05103
auto::getBeginAtomIdx
[function]
[call site]
05104
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05105
auto::getEndAtomIdx
[function]
[call site]
05106
CHECK_INVARIANT
[function]
[call site]
05107
RDKit::Atropisomers::getBondDir
[function]
[call site]
05108
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05109
auto::getEndAtomIdx
[function]
[call site]
05110
CHECK_INVARIANT
[function]
[call site]
05111
RDKit::Atropisomers::getBondDir
[function]
[call site]
05112
auto::getBeginAtomIdx
[function]
[call site]
05113
auto::getEndAtomIdx
[function]
[call site]
05114
RDKit::Bond::setStereoAtoms
[function]
[call site]
05115
auto::setStereo
[function]
[call site]
05116
auto::setStereo
[function]
[call site]
05117
count_wedged_bonds
[function]
[call site]
05118
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05119
RDKit::SubstanceGroup::getBondType
[function]
[call site]
05120
auto::setStereo
[function]
[call site]
05121
RDKit::QueryBond::setBondDir
[function]
[call site]
05122
auto::getStereoAtoms
[function]
[call site]
05123
RDKit::Atropisomers::cleanupAtropisomerStereoGroups
[function]
[call site]
05124
ROMol::getStereoGroups
[function]
[call site]
05125
getAtoms
[function]
[call site]
05126
boost::make_iterator_range
[function]
[call site]
05127
RDKit::ROMol::getAtomBonds
[function]
[call site]
05128
auto::getStereo
[function]
[call site]
05129
auto::getStereo
[function]
[call site]
05130
std::find
[function]
[call site]
05131
std::vector::begin
[function]
[call site]
05132
std::vector::end
[function]
[call site]
05133
std::vector::end
[function]
[call site]
05134
std::vector::push_back
[function]
[call site]
05135
std::vector::push_back
[function]
[call site]
05136
std::vector::empty
[function]
[call site]
05137
std::vector::push_back
[function]
[call site]
05138
std::vector::emplace_back
[function]
[call site]
05139
getGroupType
[function]
[call site]
05140
std::move
[function]
[call site]
05141
std::move
[function]
[call site]
05142
RDKit::ROMol::setStereoGroups
[function]
[call site]
05143
std::move
[function]
[call site]
05144
std::move
[function]
[call site]
05145
RDKit::Chirality::cleanupStereoGroups
[function]
[call site]
05146
ROMol::getStereoGroups
[function]
[call site]
05147
getAtoms
[function]
[call site]
05148
getChiralTag
[function]
[call site]
05149
std::vector::push_back
[function]
[call site]
05150
getBonds
[function]
[call site]
05151
getStereo
[function]
[call site]
05152
getStereo
[function]
[call site]
05153
std::vector::push_back
[function]
[call site]
05154
std::vector::push_back
[function]
[call site]
05155
std::vector::empty
[function]
[call site]
05156
std::vector::emplace_back
[function]
[call site]
05157
getGroupType
[function]
[call site]
05158
std::move
[function]
[call site]
05159
std::move
[function]
[call site]
05160
getReadId
[function]
[call site]
05161
RDKit::ROMol::setStereoGroups
[function]
[call site]
05162
std::move
[function]
[call site]
05163
RDKit::Chirality::legacyStereoPerception
[function]
[call site]
05164
RDKit::RDProps::clearProp
[function]
[call site]
05165
ROMol::getRingInfo
[function]
[call site]
05166
RDKit::MolOps::fastFindRings
[function]
[call site]
05167
RDKit::make_query_atoms
[function]
[call site]
05168
hasProp
[function]
[call site]
05169
clearProp
[function]
[call site]
05170
hasProp
[function]
[call site]
05171
clearProp
[function]
[call site]
05172
getChiralTag
[function]
[call site]
05173
getChiralTag
[function]
[call site]
05174
count_wedged_bonds
[function]
[call site]
05175
clearProp
[function]
[call site]
05176
getBondType
[function]
[call site]
05177
getBondType
[function]
[call site]
05178
shouldDetectDoubleBondStereo
[function]
[call site]
05179
getBondDir
[function]
[call site]
05180
setBondDir
[function]
[call site]
05181
getStereo
[function]
[call site]
05182
setStereo
[function]
[call site]
05183
getStereoAtoms
[function]
[call site]
05184
getBondType
[function]
[call site]
05185
getBondDir
[function]
[call site]
05186
setStereo
[function]
[call site]
05187
getStereoAtoms
[function]
[call site]
05188
setBondDir
[function]
[call site]
05189
getStereo
[function]
[call site]
05190
setStereo
[function]
[call site]
05191
getStereoAtoms
[function]
[call site]
05192
getBondType
[function]
[call site]
05193
ROMol::atomBonds
[function]
[call site]
05194
getBeginAtom
[function]
[call site]
05195
getBondDir
[function]
[call site]
05196
getBondDir
[function]
[call site]
05197
ROMol::atomBonds
[function]
[call site]
05198
getEndAtom
[function]
[call site]
05199
getBondDir
[function]
[call site]
05200
getBondDir
[function]
[call site]
05201
std::tie
[function]
[call site]
05202
RDKit::Chirality::assignAtomChiralCodes
[function]
[call site]
05203
PRECONDITION
[function]
[call site]
05204
size
[function]
[call site]
05205
size
[function]
[call site]
05206
RDKit::ROMol::getNumAtoms
[function]
[call site]
05207
RDKit::make_query_atoms
[function]
[call site]
05208
getChiralTag
[function]
[call site]
05209
hasProp
[function]
[call site]
05210
size
[function]
[call site]
05211
RDKit::Chirality::assignAtomCIPRanks
[function]
[call site]
05212
setProp
[function]
[call site]
05213
std::sort
[function]
[call site]
05214
DemoContainer::begin
[function]
[call site]
05215
DemoContainer::begin
[function]
[call site]
05216
boost::python::list_indexing_suite::append
[function]
[call site]
05217
push_back
[function]
[call site]
05218
DemoContainer::begin
[function]
[call site]
05219
boost::python::list_indexing_suite::append
[function]
[call site]
05220
std::list::push_back
[function]
[call site]
05221
size
[function]
[call site]
05222
getTotalNumHs
[function]
[call site]
05223
setProp
[function]
[call site]
05224
std::make_pair
[function]
[call site]
05225
std::tie
[function]
[call site]
05226
RDKit::Chirality::assignBondStereoCodes
[function]
[call site]
05227
PRECONDITION
[function]
[call site]
05228
size
[function]
[call site]
05229
size
[function]
[call site]
05230
RDKit::ROMol::getNumAtoms
[function]
[call site]
05231
RDKit::ROMol::getNumBonds
[function]
[call site]
05232
count_wedged_bonds
[function]
[call site]
05233
getBondType
[function]
[call site]
05234
getStereo
[function]
[call site]
05235
size
[function]
[call site]
05236
RDKit::Chirality::assignAtomCIPRanks
[function]
[call site]
05237
getStereoAtoms
[function]
[call site]
05238
shouldDetectDoubleBondStereo
[function]
[call site]
05239
getBeginAtom
[function]
[call site]
05240
getEndAtom
[function]
[call site]
05241
RDKit::Atom::getDegree
[function]
[call site]
05242
RDKit::Atom::getDegree
[function]
[call site]
05243
RDKit::Atom::getDegree
[function]
[call site]
05244
RDKit::Atom::getDegree
[function]
[call site]
05245
getBeginAtom
[function]
[call site]
05246
getEndAtom
[function]
[call site]
05247
RDKit::Chirality::findAtomNeighborDirHelper
[function]
[call site]
05248
PRECONDITION
[function]
[call site]
05249
PRECONDITION
[function]
[call site]
05250
ROMol::atomBonds
[function]
[call site]
05251
getBondDir
[function]
[call site]
05252
getPropIfPresent
[function]
[call site]
05253
getBondDir
[function]
[call site]
05254
getIdx
[function]
[call site]
05255
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05256
getBeginAtom
[function]
[call site]
05257
getOtherAtom
[function]
[call site]
05258
RDKit::FMCS::push_back
[function]
[call site]
05259
std::make_pair
[function]
[call site]
05260
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05261
RDKit::RDProps::clear
[function]
[call site]
05262
reset
[function]
[call site]
05263
size
[function]
[call site]
05264
RDKit::RDProps::clear
[function]
[call site]
05265
CHECK_INVARIANT
[function]
[call site]
05266
size
[function]
[call site]
05267
size
[function]
[call site]
05268
RDKit::Chirality::findAtomNeighborDirHelper
[function]
[call site]
05269
size
[function]
[call site]
05270
size
[function]
[call site]
05271
size
[function]
[call site]
05272
size
[function]
[call site]
05273
setStereo
[function]
[call site]
05274
BOOST_LOG
[function]
[call site]
05275
getIdx
[function]
[call site]
05276
BOOST_LOG
[function]
[call site]
05277
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05278
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05279
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05280
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05281
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05282
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05283
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
05284
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05285
getStereoAtoms
[function]
[call site]
05286
getStereoAtoms
[function]
[call site]
05287
setStereo
[function]
[call site]
05288
setStereo
[function]
[call site]
05289
setStereo
[function]
[call site]
05290
RDKit::ROMol::getNumBonds
[function]
[call site]
05291
RDKit::ROMol::getBondWithIdx
[function]
[call site]
05292
std::make_pair
[function]
[call site]
05293
RDKit::Chirality::rerankAtoms
[function]
[call site]
05294
PRECONDITION
[function]
[call site]
05295
size
[function]
[call site]
05296
RDKit::ROMol::getNumAtoms
[function]
[call site]
05297
RDKit::ROMol::getNumAtoms
[function]
[call site]
05298
BOOST_LOG
[function]
[call site]
05299
RDKit::ROMol::getNumAtoms
[function]
[call site]
05300
BOOST_LOG
[function]
[call site]
05301
RDKit::ROMol::getNumAtoms
[function]
[call site]
05302
RDKit::ROMol::getNumAtoms
[function]
[call site]
05303
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05304
RDKit::RDProps::getPropIfPresent
[function]
[call site]
05305
getValIfPresent
[function]
[call site]
05306
ROMol::atomBonds
[function]
[call site]
05307
getBondType
[function]
[call site]
05308
getStereo
[function]
[call site]
05309
getStereo
[function]
[call site]
05310
RDKit::Chirality::iterateCIPRanks
[function]
[call site]
05311
RDKit::ROMol::getNumAtoms
[function]
[call site]
05312
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05313
BOOST_LOG
[function]
[call site]
05314
RDKit::ROMol::getNumAtoms
[function]
[call site]
05315
BOOST_LOG
[function]
[call site]
05316
RDKit::make_query_atoms
[function]
[call site]
05317
hasProp
[function]
[call site]
05318
clearProp
[function]
[call site]
05319
hasProp
[function]
[call site]
05320
clearProp
[function]
[call site]
05321
RDKit::ROMol::getNumAtoms
[function]
[call site]
05322
RDKit::Chirality::findChiralAtomSpecialCases
[function]
[call site]
05323
PRECONDITION
[function]
[call site]
05324
size
[function]
[call site]
05325
RDKit::ROMol::getNumAtoms
[function]
[call site]
05326
RDKit::ControlCHandler::reset
[function]
[call site]
05327
std::signal
[function]
[call site]
05328
ROMol::getRingInfo
[function]
[call site]
05329
RDKit::MolOps::symmetrizeSSSR
[function]
[call site]
05330
RDKit::ROMol::getNumAtoms
[function]
[call site]
05331
RDKit::ROMol::getNumAtoms
[function]
[call site]
05332
RDKit::ROMol::getNumBonds
[function]
[call site]
05333
RDKit::make_query_atoms
[function]
[call site]
05334
getIdx
[function]
[call site]
05335
getChiralTag
[function]
[call site]
05336
hasProp
[function]
[call site]
05337
ROMol::getRingInfo
[function]
[call site]
05338
getIdx
[function]
[call site]
05339
RDKit::Chirality::atomIsCandidateForRingStereochem
[function]
[call site]
05340
PRECONDITION
[function]
[call site]
05341
RDKit::RDProps::getPropIfPresent
[function]
[call site]
05342
ROMol::getRingInfo
[function]
[call site]
05343
RDKit::isInitialized
[function]
[call site]
05344
RDKit::RingInfo::numAtomRings
[function]
[call site]
05345
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05346
RDKit::CIPLabeler::Node::getAtomicNum
[function]
[call site]
05347
RDKit::Atom::getTotalDegree
[function]
[call site]
05348
RDKit::RingInfo::isAtomInRingOfSize
[function]
[call site]
05349
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05350
queryIsAtomBridgehead
[function]
[call site]
05351
ROMol::atomBonds
[function]
[call site]
05352
RDKit::RingInfo::numBondRings
[function]
[call site]
05353
getIdx
[function]
[call site]
05354
std::vector::push_back
[function]
[call site]
05355
getOtherAtom
[function]
[call site]
05356
getOtherAtom
[function]
[call site]
05357
std::vector::push_back
[function]
[call site]
05358
RDKit::RDProps::getPropIfPresent
[function]
[call site]
05359
std::set::insert
[function]
[call site]
05360
size
[function]
[call site]
05361
getPropIfPresent
[function]
[call site]
05362
getPropIfPresent
[function]
[call site]
05363
size
[function]
[call site]
05364
size
[function]
[call site]
05365
size
[function]
[call site]
05366
size
[function]
[call site]
05367
size
[function]
[call site]
05368
RDKit::RDProps::setProp
[function]
[call site]
05369
ROMol::atomBonds
[function]
[call site]
05370
set
[function]
[call site]
05371
ROMol::getRingInfo
[function]
[call site]
05372
getOtherAtom
[function]
[call site]
05373
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05374
std::list::push_back
[function]
[call site]
05375
set
[function]
[call site]
05376
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05377
std::list::empty
[function]
[call site]
05378
getPropIfPresent
[function]
[call site]
05379
std::list::empty
[function]
[call site]
05380
std::list::front
[function]
[call site]
05381
std::list::pop_front
[function]
[call site]
05382
set
[function]
[call site]
05383
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05384
Atom*::getChiralTag
[function]
[call site]
05385
RDKit::RDProps::hasProp
[function]
[call site]
05386
RDKit::Chirality::atomIsCandidateForRingStereochem
[function]
[call site]
05387
RDKit::FMCS::push_back
[function]
[call site]
05388
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05389
RDKit::RDProps::getPropIfPresent
[function]
[call site]
05390
RDKit::FMCS::push_back
[function]
[call site]
05391
getIdx
[function]
[call site]
05392
RDKit::RDProps::setProp
[function]
[call site]
05393
set
[function]
[call site]
05394
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05395
set
[function]
[call site]
05396
getIdx
[function]
[call site]
05397
ROMol::atomBonds
[function]
[call site]
05398
set
[function]
[call site]
05399
ROMol::getRingInfo
[function]
[call site]
05400
getOtherAtom
[function]
[call site]
05401
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05402
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05403
std::list::push_back
[function]
[call site]
05404
set
[function]
[call site]
05405
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
05406
size
[function]
[call site]
05407
setProp
[function]
[call site]
05408
RDKit::ROMol::getNumAtoms
[function]
[call site]
05409
DemoContainer::begin
[function]
[call site]
05410
boost::python::list_indexing_suite::append
[function]
[call site]
05411
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05412
CHECK_INVARIANT
[function]
[call site]
05413
size
[function]
[call site]
05414
boost::python::list_indexing_suite::append
[function]
[call site]
05415
RDKit::FMCS::push_back
[function]
[call site]
05416
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05417
CHECK_INVARIANT
[function]
[call site]
05418
size
[function]
[call site]
05419
RDKit::FMCS::push_back
[function]
[call site]
05420
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05421
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05422
RDKit::ControlCHandler::reset
[function]
[call site]
05423
getIdx
[function]
[call site]
05424
set
[function]
[call site]
05425
getIdx
[function]
[call site]
05426
RDKit::make_query_atoms
[function]
[call site]
05427
getChiralTag
[function]
[call site]
05428
RDKit::Chirality::hasNonTetrahedralStereo
[function]
[call site]
05429
hasProp
[function]
[call site]
05430
getIdx
[function]
[call site]
05431
hasProp
[function]
[call site]
05432
setChiralTag
[function]
[call site]
05433
getNumExplicitHs
[function]
[call site]
05434
getFormalCharge
[function]
[call site]
05435
getIsAromatic
[function]
[call site]
05436
setNumExplicitHs
[function]
[call site]
05437
setNoImplicit
[function]
[call site]
05438
calcExplicitValence
[function]
[call site]
05439
calcImplicitValence
[function]
[call site]
05440
count_wedged_bonds
[function]
[call site]
05441
getBondDir
[function]
[call site]
05442
getBondDir
[function]
[call site]
05443
getBeginAtom
[function]
[call site]
05444
getEndAtom
[function]
[call site]
05445
ROMol::atomBonds
[function]
[call site]
05446
getBeginAtom
[function]
[call site]
05447
getStereo
[function]
[call site]
05448
getStereo
[function]
[call site]
05449
setBondDir
[function]
[call site]
05450
getBondType
[function]
[call site]
05451
getBondDir
[function]
[call site]
05452
getStereo
[function]
[call site]
05453
getBeginAtom
[function]
[call site]
05454
getEndAtom
[function]
[call site]
05455
getBondDir
[function]
[call site]
05456
setBondDir
[function]
[call site]
05457
setStereo
[function]
[call site]
05458
getBondType
[function]
[call site]
05459
getStereo
[function]
[call site]
05460
getStereo
[function]
[call site]
05461
getBeginAtom
[function]
[call site]
05462
getEndAtom
[function]
[call site]
05463
ROMol::atomBonds
[function]
[call site]
05464
getBondDir
[function]
[call site]
05465
getBondDir
[function]
[call site]
05466
getBondType
[function]
[call site]
05467
getBondType
[function]
[call site]
05468
ROMol::atomBonds
[function]
[call site]
05469
getOtherAtom
[function]
[call site]
05470
getBondType
[function]
[call site]
05471
getStereo
[function]
[call site]
05472
getStereo
[function]
[call site]
05473
setBondDir
[function]
[call site]
05474
RDKit::Atropisomers::doesMolHaveAtropisomers
[function]
[call site]
05475
count_wedged_bonds
[function]
[call site]
05476
getStereo
[function]
[call site]
05477
RDKit::Atropisomers::cleanupAtropisomerStereoGroups
[function]
[call site]
05478
RDKit::Chirality::cleanupStereoGroups
[function]
[call site]
05479
RDKit::RDProps::setProp
[function]
[call site]
05480
Eigen::internal::tuple_impl::make_tuple
[function]
[call site]
05481
boost::python::object
[function]
[call site]
05482
Eigen::internal::tuple_impl::make_tuple
[function]
[call site]
05483
RDKit::ROMOL_SPTR
[function]
[call site]
05484
TEST_ASSERT
[function]
[call site]
05485
MolToInchi
[function]
[call site]
05486
TEST_ASSERT
[function]
[call site]
05487
MolToMolBlock
[function]
[call site]
05488
MolBlockToInchi
[function]
[call site]
05489
size
[function]
[call site]
05490
std::string::c_str
[function]
[call site]
05491
testMolBlockToInchi
[function]
[call site]
05492
BOOST_LOG
[function]
[call site]
05493
BOOST_LOG
[function]
[call site]
05494
MolBlockToInchi
[function]
[call site]
05495
TEST_ASSERT
[function]
[call site]
05496
MolBlockToInchi
[function]
[call site]
05497
TEST_ASSERT
[function]
[call site]
05498
TEST_ASSERT
[function]
[call site]
05499
MolBlockToInchi
[function]
[call site]
05500
TEST_ASSERT
[function]
[call site]
05501
MolBlockToInchi
[function]
[call site]
05502
TEST_ASSERT
[function]
[call site]
05503
BOOST_LOG
[function]
[call site]
05504
Eigen::internal::tuple_impl::make_tuple
[function]
[call site]
05505
TEST_ASSERT
[function]
[call site]
05506
VERIFY_IS_APPROX
[function]
[call site]
05507
VERIFY_IS_APPROX
[function]
[call site]
05508
swap
[function]
[call site]
05509
runblock
[function]
[call site]
05510
VERIFY_IS_APPROX
[function]
[call site]
05511
VERIFY_IS_APPROX
[function]
[call site]
05512
transpose
[function]
[call site]
05513
RDNumeric::Vector::setToRandom
[function]
[call site]
05514
VERIFY_IS_APPROX
[function]
[call site]
05515
Vector::asSkewSymmetric
[function]
[call site]
05516
Vector::asSkewSymmetric
[function]
[call site]
05517
VERIFY_IS_APPROX
[function]
[call site]
05518
Vector::asSkewSymmetric
[function]
[call site]
05519
asSkewSymmetric
[function]
[call site]
05520
transpose
[function]
[call site]
05521
RDNumeric::Vector::setToRandom
[function]
[call site]
05522
VERIFY_IS_APPROX
[function]
[call site]
05523
Vector::asSkewSymmetric
[function]
[call site]
05524
Vector::asSkewSymmetric
[function]
[call site]
05525
VERIFY_IS_APPROX
[function]
[call site]
05526
Vector::asSkewSymmetric
[function]
[call site]
05527
asSkewSymmetric
[function]
[call site]
05528
VERIFY_IS_APPROX
[function]
[call site]
05529
VERIFY_IS_APPROX
[function]
[call site]
05530
swap
[function]
[call site]
05531
transpose
[function]
[call site]
05532
transpose
[function]
[call site]
05533
VERIFY_IS_APPROX
[function]
[call site]
05534
VERIFY_IS_APPROX
[function]
[call site]
05535
check_row_swap
[function]
[call site]
05536
rows
[function]
[call site]
05537
VERIFY_RAISES_ASSERT
[function]
[call site]
05538
swap
[function]
[call site]
05539
row
[function]
[call site]
05540
VERIFY_RAISES_ASSERT
[function]
[call site]
05541
row
[function]
[call site]
05542
at
[function]
[call site]
05543
at
[function]
[call site]
05544
getMaxNumberAtoms
[function]
[call site]
05545
getMaxNumberBonds
[function]
[call site]
05546
RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol
[function]
[call site]
05547
std::move
[function]
[call site]
05548
std::move
[function]
[call site]
05549
transform
[function]
[call site]
05550
begin
[function]
[call site]
05551
end
[function]
[call site]
05552
std::inserter
[function]
[call site]
05553
boost::python::list_indexing_suite::append
[function]
[call site]
05554
RDKit::FMCS::MaximumCommonSubgraph::generateResultSMARTSAndQueryMol
[function]
[call site]
05555
MolToSmiles
[function]
[call site]
05556
printf
[function]
[call site]
05557
keyssize
[function]
[call site]
05558
fullsize
[function]
[call site]
05559
boost::dynamic_bitset::find_first
[function]
[call site]
05560
getRingInfo
[function]
[call site]
05561
boost::dynamic_bitset::find_next
[function]
[call site]
05562
clear
[function]
[call site]
05563
boost::python::list_indexing_suite::append
[function]
[call site]
05564
push_back
[function]
[call site]
05565
Conformer::getAtomPos
[function]
[call site]
05566
Conformer::getAtomPos
[function]
[call site]
05567
find
[function]
[call site]
05568
end
[function]
[call site]
05569
ValueErrorException
[function]
[call site]
05570
std::to_string
[function]
[call site]
05571
Conformer::getAtomPos
[function]
[call site]
05572
DEBUG_MSG
[function]
[call site]
05573
resize
[function]
[call site]
05574
rows
[function]
[call site]
05575
cols
[function]
[call site]
05576
RDKit::MinimalLib::parse_int_array
[function]
[call site]
05577
VERIFY
[function]
[call site]
05578
rows
[function]
[call site]
05579
MatrixReplacement::cols
[function]
[call site]
05580
matrix
[function]
[call site]
05581
VERIFY
[function]
[call site]
05582
rows
[function]
[call site]
05583
MatrixReplacement::cols
[function]
[call site]
05584
RDKit::MinimalLib::parse_int_array
[function]
[call site]
05585
VERIFY
[function]
[call site]
05586
size
[function]
[call site]
05587
matrix
[function]
[call site]
05588
VERIFY
[function]
[call site]
05589
size
[function]
[call site]
05590
extractAtomCoords
[function]
[call site]
05591
atomInSubset
[function]
[call site]
05592
Conformer::getAtomPos
[function]
[call site]
05593
extractFeatureCoords
[function]
[call site]
05594
size
[function]
[call site]
05595
size
[function]
[call site]
05596
atomInSubset
[function]
[call site]
05597
atomAllowedInColor
[function]
[call site]
05598
RDKit::FMCS::MaximumCommonSubgraph::find
[function]
[call site]
05599
boost::python::list_indexing_suite::append
[function]
[call site]
05600
push_back
[function]
[call site]
05601
Conformer::getOwningMol
[function]
[call site]
05602
ValueErrorException
[function]
[call site]
05603
Conformer::getAtomPos
[function]
[call site]
05604
size
[function]
[call site]
05605
DEBUG_MSG
[function]
[call site]
05606
resize
[function]
[call site]
05607
resize
[function]
[call site]
05608
resize
[function]
[call site]
05609
Align3D::setAlpha
[function]
[call site]
05610
std::vector::data
[function]
[call site]
05611
size
[function]
[call site]
05612
Align3D::getVolumeAtomIndexVector
[function]
[call site]
05613
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
05614
PRECONDITION
[function]
[call site]
05615
RDKit::make_query_atoms
[function]
[call site]
05616
getIdx
[function]
[call site]
05617
RDKit::SmilesWrite::GetAtomSmiles
[function]
[call site]
05618
RDKit::grab_str
[function]
[call site]
05619
format
[function]
[call site]
05620
ROMol::getConformer
[function]
[call site]
05621
Conformer::getAtomPos
[function]
[call site]
05622
getIdx
[function]
[call site]
05623
hasProp
[function]
[call site]
05624
getProp
[function]
[call site]
05625
getDrawCoords
[function]
[call site]
05626
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
05627
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
05628
outputMetaData
[function]
[call site]
05629
count_wedged_bonds
[function]
[call site]
05630
getIdx
[function]
[call site]
05631
getBeginAtomIdx
[function]
[call site]
05632
getEndAtomIdx
[function]
[call site]
05633
RDKit::SmilesWrite::GetBondSmiles
[function]
[call site]
05634
outputMetaData
[function]
[call site]
05635
size
[function]
[call site]
05636
Align3D::ComputeShapeOverlap
[function]
[call site]
05637
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
05638
PRECONDITION
[function]
[call site]
05639
RDKit::make_query_atoms
[function]
[call site]
05640
getIdx
[function]
[call site]
05641
RDKit::SmilesWrite::GetAtomSmiles
[function]
[call site]
05642
RDKit::grab_str
[function]
[call site]
05643
format
[function]
[call site]
05644
ROMol::getConformer
[function]
[call site]
05645
Conformer::getAtomPos
[function]
[call site]
05646
getIdx
[function]
[call site]
05647
hasProp
[function]
[call site]
05648
getProp
[function]
[call site]
05649
getDrawCoords
[function]
[call site]
05650
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
05651
RDKit::MolDraw2D_detail::formatDouble
[function]
[call site]
05652
outputMetaData
[function]
[call site]
05653
count_wedged_bonds
[function]
[call site]
05654
getIdx
[function]
[call site]
05655
getBeginAtomIdx
[function]
[call site]
05656
getEndAtomIdx
[function]
[call site]
05657
RDKit::SmilesWrite::GetBondSmiles
[function]
[call site]
05658
outputMetaData
[function]
[call site]
05659
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
05660
DEBUG_MSG
[function]
[call site]
05661
size
[function]
[call site]
05662
Align3D::getColorAtomType2IndexVectorMap
[function]
[call site]
05663
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
05664
size
[function]
[call site]
05665
Align3D::ComputeFeatureOverlap
[function]
[call site]
05666
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
05667
RDKit::MolDraw2DSVG::addMoleculeMetadata
[function]
[call site]
05668
DEBUG_MSG
[function]
[call site]
05669
RDKit::ROMol::addConformer
[function]
[call site]
05670
PRECONDITION
[function]
[call site]
05671
PRECONDITION
[function]
[call site]
05672
RDKit::ROMol::getNumAtoms
[function]
[call site]
05673
atoms
[function]
[call site]
05674
getTotalNumHs
[function]
[call site]
05675
RDKit::ROMol::getNumAtoms
[function]
[call site]
05676
std::max
[function]
[call site]
05677
getId
[function]
[call site]
05678
Conformer*::setId
[function]
[call site]
05679
RDKit::Conformer::setOwningMol
[function]
[call site]
05680
PRECONDITION
[function]
[call site]
05681
push_back
[function]
[call site]
05682
RDKit::FPBReader::getId
[function]
[call site]
05683
PRECONDITION
[function]
[call site]
05684
RDKit::detail::extractId
[function]
[call site]
05685
PRECONDITION
[function]
[call site]
05686
PRECONDITION
[function]
[call site]
05687
PRECONDITION
[function]
[call site]
05688
ValueErrorException
[function]
[call site]
05689
reinterpret_cast<const
[call site]
05690
reinterpret_cast<const
[call site]
05691
FPBReader_impl*::istrm::seekg
[function]
[call site]
05692
static_cast<std::streampos>
[function]
[call site]
05693
testMultiThread
[function]
[call site]
05694
BOOST_LOG
[function]
[call site]
05695
BOOST_LOG
[function]
[call site]
05696
getenv
[function]
[call site]
05697
atEnd
[function]
[call site]
05698
size
[function]
[call site]
05699
next
[function]
[call site]
05700
entryAt
[function]
[call site]
05701
TEST_ASSERT
[function]
[call site]
05702
std::vector::push_back
[function]
[call site]
05703
TEST_ASSERT
[function]
[call site]
05704
size
[function]
[call site]
05705
MolToInchi
[function]
[call site]
05706
InchiToInchiKey
[function]
[call site]
05707
std::vector::push_back
[function]
[call site]
05708
std::vector::push_back
[function]
[call site]
05709
flush
[function]
[call site]
05710
std::vector::emplace_back
[function]
[call site]
05711
std::async
[function]
[call site]
05712
std::ref
[function]
[call site]
05713
std::ref
[function]
[call site]
05714
std::ref
[function]
[call site]
05715
get
[function]
[call site]
05716
BOOST_LOG
[function]
[call site]
05717
reinterpret_cast<char
[call site]
05718
testMultiThread
[function]
[call site]
05719
reinterpret_cast<char
[call site]
05720
reinterpret_cast<const
[call site]
05721
reinterpret_cast<const
[call site]
05722
FPBReader_impl*::istrm::seekg
[function]
[call site]
05723
static_cast<std::streampos>
[function]
[call site]
05724
testMultiThread
[function]
[call site]
05725
reinterpret_cast<char
[call site]
05726
testMultiThread
[function]
[call site]
05727
reinterpret_cast<char
[call site]
05728
reinterpret_cast<const
[call site]
05729
reinterpret_cast<const
[call site]
05730
FPBReader_impl*::istrm::seekg
[function]
[call site]
05731
static_cast<std::streampos>
[function]
[call site]
05732
testMultiThread
[function]
[call site]
05733
reinterpret_cast<char
[call site]
05734
testMultiThread
[function]
[call site]
05735
reinterpret_cast<char
[call site]
05736
std::string
[function]
[call site]
05737
reinterpret_cast<const
[call site]
05738
RDDataManip::PyObjectManager::get
[function]
[call site]
05739
char::char
[function]
[call site]
05740
FPBReader_impl*::istrm::seekg
[function]
[call site]
05741
static_cast<std::streampos>
[function]
[call site]
05742
testMultiThread
[function]
[call site]
05743
reinterpret_cast<char
[call site]
05744
RDDataManip::PyObjectManager::get
[function]
[call site]
05745
std::string
[function]
[call site]
05746
reinterpret_cast<const
[call site]
05747
RDDataManip::PyObjectManager::get
[function]
[call site]
05748
streamRead
[function]
[call site]
05749
RDKit::MolPickler::_addAtomFromPickleV1
[function]
[call site]
05750
PRECONDITION
[function]
[call site]
05751
streamRead
[function]
[call site]
05752
RDKit::Atom::Atom
[function]
[call site]
05753
ROMol*::getConformer
[function]
[call site]
05754
streamRead
[function]
[call site]
05755
ROMol*::setAtomBookmark
[function]
[call site]
05756
streamRead
[function]
[call site]
05757
auto*::setAtomicNum
[function]
[call site]
05758
streamRead
[function]
[call site]
05759
streamRead
[function]
[call site]
05760
streamRead
[function]
[call site]
05761
streamRead
[function]
[call site]
05762
auto*::setFormalCharge
[function]
[call site]
05763
streamRead
[function]
[call site]
05764
auto*::setNumExplicitHs
[function]
[call site]
05765
streamRead
[function]
[call site]
05766
auto*::setChiralTag
[function]
[call site]
05767
static_cast<Atom::ChiralType>
[function]
[call site]
05768
streamRead
[function]
[call site]
05769
streamRead
[function]
[call site]
05770
auto*::setIsAromatic
[function]
[call site]
05771
ASSERT_INVARIANT
[function]
[call site]
05772
streamRead
[function]
[call site]
05773
Conformer::setAtomPos
[function]
[call site]
05774
RDKit::MolPickler::_addBondFromPickleV1
[function]
[call site]
05775
PRECONDITION
[function]
[call site]
05776
streamRead
[function]
[call site]
05777
RDKit::Bond::Bond
[function]
[call site]
05778
streamRead
[function]
[call site]
05779
streamRead
[function]
[call site]
05780
RDKit::Bond::setBeginAtomIdx
[function]
[call site]
05781
URANGE_CHECK
[function]
[call site]
05782
getOwningMol
[function]
[call site]
05783
RDKit::ROMol::getAtomWithBookmark
[function]
[call site]
05784
find
[function]
[call site]
05785
PRECONDITION
[function]
[call site]
05786
end
[function]
[call site]
05787
RDPickers::empty
[function]
[call site]
05788
RDKit::FMCS::front
[function]
[call site]
05789
RDKit::FMCS::front
[function]
[call site]
05790
streamRead
[function]
[call site]
05791
RDKit::Bond::setEndAtomIdx
[function]
[call site]
05792
URANGE_CHECK
[function]
[call site]
05793
getOwningMol
[function]
[call site]
05794
RDKit::ROMol::getAtomWithBookmark
[function]
[call site]
05795
streamRead
[function]
[call site]
05796
RDKit::QueryBond::setBondType
[function]
[call site]
05797
makeBondOrderEqualsQuery
[function]
[call site]
05798
streamRead
[function]
[call site]
05799
RDKit::QueryBond::setBondDir
[function]
[call site]
05800
makeBondDirEqualsQuery
[function]
[call site]
05801
ASSERT_INVARIANT
[function]
[call site]
05802
streamRead
[function]
[call site]
05803
RDKit::ROMol::addBond
[function]
[call site]
05804
PRECONDITION
[function]
[call site]
05805
PRECONDITION
[function]
[call site]
05806
Bond*::hasOwningMol
[function]
[call site]
05807
Bond*::getOwningMol
[function]
[call site]
05808
URANGE_CHECK
[function]
[call site]
05809
Bond*::getBeginAtomIdx
[function]
[call site]
05810
RDKit::ROMol::getNumAtoms
[function]
[call site]
05811
URANGE_CHECK
[function]
[call site]
05812
Bond*::getEndAtomIdx
[function]
[call site]
05813
RDKit::ROMol::getNumAtoms
[function]
[call site]
05814
PRECONDITION
[function]
[call site]
05815
Bond*::getBeginAtomIdx
[function]
[call site]
05816
Bond*::getEndAtomIdx
[function]
[call site]
05817
PRECONDITION
[function]
[call site]
05818
RDKit::Chirality::detail::pickBondToWedge
[function]
[call site]
05819
Bond*::getBeginAtomIdx
[function]
[call site]
05820
Bond*::getEndAtomIdx
[function]
[call site]
05821
RDKit::QueryBond::copy
[function]
[call site]
05822
RDKit::Conformer::setOwningMol
[function]
[call site]
05823
CHECK_INVARIANT
[function]
[call site]
05824
Bond*::setIdx
[function]
[call site]
05825
UNDER_CONSTRUCTION
[function]
[call site]
05826
streamRead
[function]
[call site]
05827
ROMol*::clearAllAtomBookmarks
[function]
[call site]
05828
ROMol*::clearAllBondBookmarks
[function]
[call site]
05829
streamRead
[function]
[call site]
05830
RDKit::MolPickler::_depickle
[function]
[call site]
05831
PRECONDITION
[function]
[call site]
05832
streamRead
[function]
[call site]
05833
streamRead
[function]
[call site]
05834
streamRead
[function]
[call site]
05835
MolPicklerException
[function]
[call site]
05836
PrepareConformer
[function]
[call site]
05837
RDKit::ROMol::addConformer
[function]
[call site]
05838
RDKit::MolPickler::_addAtomFromPickle
[function]
[call site]
05839
PRECONDITION
[function]
[call site]
05840
streamRead
[function]
[call site]
05841
streamRead
[function]
[call site]
05842
RDKit::Atom::Atom
[function]
[call site]
05843
RDKit::QueryOps::replaceAtomWithQueryAtom
[function]
[call site]
05844
PRECONDITION
[function]
[call site]
05845
PRECONDITION
[function]
[call site]
05846
RDKit::ROMol::hasQuery
[function]
[call site]
05847
RDKit::RDProps::hasProp
[function]
[call site]
05848
expandQuery
[function]
[call site]
05849
makeAtomMassQuery
[function]
[call site]
05850
static_cast<int>
[function]
[call site]
05851
RDKit::Atom::getMass
[function]
[call site]
05852
RDKit::RWMol::replaceAtom
[function]
[call site]
05853
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
05854
Atom*::setAtomicNum
[function]
[call site]
05855
Atom*::setIsAromatic
[function]
[call site]
05856
Atom*::setNoImplicit
[function]
[call site]
05857
streamRead
[function]
[call site]
05858
static_cast<double>
[function]
[call site]
05859
streamRead
[function]
[call site]
05860
static_cast<double>
[function]
[call site]
05861
streamRead
[function]
[call site]
05862
static_cast<double>
[function]
[call site]
05863
streamRead
[function]
[call site]
05864
streamRead
[function]
[call site]
05865
streamRead
[function]
[call site]
05866
Atom*::setFormalCharge
[function]
[call site]
05867
static_cast<int>
[function]
[call site]
05868
streamRead
[function]
[call site]
05869
Atom*::setChiralTag
[function]
[call site]
05870
static_cast<Atom::ChiralType>
[function]
[call site]
05871
streamRead
[function]
[call site]
05872
RDKit::MolOps::setHybridization
[function]
[call site]
05873
RDKit::make_query_atoms
[function]
[call site]
05874
getAtomicNum
[function]
[call site]
05875
RDKit::MolOps::setHybridization
[function]
[call site]
05876
RDKit::make_query_atoms
[function]
[call site]
05877
getAtomicNum
[function]
[call site]
05878
RDKit::MolOps::setHybridization
[function]
[call site]
05879
getChiralTag
[function]
[call site]
05880
getTotalDegree
[function]
[call site]
05881
RDKit::MolOps::setHybridization
[function]
[call site]
05882
getTotalDegree
[function]
[call site]
05883
getTotalDegree
[function]
[call site]
05884
RDKit::MolOps::setHybridization
[function]
[call site]
05885
getTotalDegree
[function]
[call site]
05886
getTotalDegree
[function]
[call site]
05887
RDKit::MolOps::setHybridization
[function]
[call site]
05888
getTotalDegree
[function]
[call site]
05889
getTotalDegree
[function]
[call site]
05890
RDKit::MolOps::setHybridization
[function]
[call site]
05891
getAtomicNum
[function]
[call site]
05892
numBondsPlusLonePairs
[function]
[call site]
05893
getTotalDegree
[function]
[call site]
05894
RDKit::MolOps::setHybridization
[function]
[call site]
05895
RDKit::MolOps::setHybridization
[function]
[call site]
05896
RDKit::MolOps::setHybridization
[function]
[call site]
05897
RDKit::MolOps::setHybridization
[function]
[call site]
05898
getTotalDegree
[function]
[call site]
05899
RDKit::MolOps::atomHasConjugatedBond
[function]
[call site]
05900
RDKit::MolOps::setHybridization
[function]
[call site]
05901
RDKit::MolOps::setHybridization
[function]
[call site]
05902
RDKit::MolOps::setHybridization
[function]
[call site]
05903
RDKit::MolOps::setHybridization
[function]
[call site]
05904
RDKit::MolOps::setHybridization
[function]
[call site]
05905
getChiralTag
[function]
[call site]
05906
getTotalDegree
[function]
[call site]
05907
RDKit::MolOps::setHybridization
[function]
[call site]
05908
getTotalDegree
[function]
[call site]
05909
getTotalDegree
[function]
[call site]
05910
RDKit::MolOps::setHybridization
[function]
[call site]
05911
getTotalDegree
[function]
[call site]
05912
getTotalDegree
[function]
[call site]
05913
RDKit::MolOps::setHybridization
[function]
[call site]
05914
getTotalDegree
[function]
[call site]
05915
getTotalDegree
[function]
[call site]
05916
RDKit::MolOps::setHybridization
[function]
[call site]
05917
getAtomicNum
[function]
[call site]
05918
numBondsPlusLonePairs
[function]
[call site]
05919
getTotalDegree
[function]
[call site]
05920
RDKit::MolOps::setHybridization
[function]
[call site]
05921
RDKit::MolOps::setHybridization
[function]
[call site]
05922
RDKit::MolOps::setHybridization
[function]
[call site]
05923
RDKit::MolOps::setHybridization
[function]
[call site]
05924
getTotalDegree
[function]
[call site]
05925
RDKit::MolOps::atomHasConjugatedBond
[function]
[call site]
05926
RDKit::MolOps::setHybridization
[function]
[call site]
05927
RDKit::MolOps::setHybridization
[function]
[call site]
05928
RDKit::MolOps::setHybridization
[function]
[call site]
05929
RDKit::MolOps::setHybridization
[function]
[call site]
05930
RDKit::MolOps::setHybridization
[function]
[call site]
05931
static_cast<Atom::HybridizationType>
[function]
[call site]
05932
streamRead
[function]
[call site]
05933
Atom*::setNumExplicitHs
[function]
[call site]
05934
static_cast<int>
[function]
[call site]
05935
streamRead
[function]
[call site]
05936
streamRead
[function]
[call site]
05937
streamRead
[function]
[call site]
05938
static_cast<unsigned
[call site]
05939
RDKit::MolPickler::_unpickleAtomData
[function]
[call site]
05940
streamRead
[function]
[call site]
05941
streamRead
[function]
[call site]
05942
RDKit::Atom::setIsotope
[function]
[call site]
05943
streamRead
[function]
[call site]
05944
Atom*::setFormalCharge
[function]
[call site]
05945
static_cast<int>
[function]
[call site]
05946
streamReadPositiveChar
[function]
[call site]
05947
Atom*::setChiralTag
[function]
[call site]
05948
static_cast<Atom::ChiralType>
[function]
[call site]
05949
streamReadPositiveChar
[function]
[call site]
05950
RDKit::MolOps::setHybridization
[function]
[call site]
05951
static_cast<Atom::HybridizationType>
[function]
[call site]
05952
streamRead
[function]
[call site]
05953
Atom*::setNumExplicitHs
[function]
[call site]
05954
streamRead
[function]
[call site]
05955
streamRead
[function]
[call site]
05956
streamReadPositiveChar
[function]
[call site]
05957
static_cast<unsigned
[call site]
05958
streamRead
[function]
[call site]
05959
RDKit::Atom::setIsotope
[function]
[call site]
05960
RDKit::MolPickler::_unpickleAtomData
[function]
[call site]
05961
streamRead
[function]
[call site]
05962
MolPicklerException
[function]
[call site]
05963
static_cast<QueryAtom
[call site]
05964
unpickleQuery
[function]
[call site]
05965
streamRead
[function]
[call site]
05966
MolPicklerException
[function]
[call site]
05967
streamRead
[function]
[call site]
05968
streamRead
[function]
[call site]
05969
RDKit::RDProps::setProp
[function]
[call site]
05970
std::istream::seekg
[function]
[call site]
05971
streamRead
[function]
[call site]
05972
MolPicklerException
[function]
[call site]
05973
streamRead
[function]
[call site]
05974
streamRead
[function]
[call site]
05975
RDKit::RDProps::setProp
[function]
[call site]
05976
streamRead
[function]
[call site]
05977
MolPicklerException
[function]
[call site]
05978
streamRead
[function]
[call site]
05979
RDKit::RDProps::setProp
[function]
[call site]
05980
streamRead
[function]
[call site]
05981
MolPicklerException
[function]
[call site]
05982
RDKit::Atom::setMonomerInfo
[function]
[call site]
05983
unpickleAtomMonomerInfo
[function]
[call site]
05984
RDKit::ROMol::addAtom
[function]
[call site]
05985
PRECONDITION
[function]
[call site]
05986
PRECONDITION
[function]
[call site]
05987
Atom*::hasOwningMol
[function]
[call site]
05988
Atom*::getOwningMol
[function]
[call site]
05989
RDKit::QueryBond::copy
[function]
[call site]
05990
RDKit::Conformer::setOwningMol
[function]
[call site]
05991
boost::add_vertex
[function]
[call site]
05992
Atom*::setIdx
[function]
[call site]
05993
replaceAtomBookmark
[function]
[call site]
05994
setAtomPos
[function]
[call site]
05995
RDGeom::Point3D
[function]
[call site]
05996
rdcast<unsigned
[call site]
05997
Conformer*::setAtomPos
[function]
[call site]
05998
ROMol*::setAtomBookmark
[function]
[call site]
05999
RDKit::ROMol::hasQuery
[function]
[call site]
06000
streamRead
[function]
[call site]
06001
MolPicklerException
[function]
[call site]
06002
RDKit::MolPickler::_addBondFromPickle
[function]
[call site]
06003
PRECONDITION
[function]
[call site]
06004
streamRead
[function]
[call site]
06005
RDKit::ROMol::getAtomWithBookmark
[function]
[call site]
06006
static_cast<int>
[function]
[call site]
06007
streamRead
[function]
[call site]
06008
RDKit::ROMol::getAtomWithBookmark
[function]
[call site]
06009
static_cast<int>
[function]
[call site]
06010
streamRead
[function]
[call site]
06011
RDKit::Bond::Bond
[function]
[call site]
06012
Bond*::setIsAromatic
[function]
[call site]
06013
Bond*::setIsConjugated
[function]
[call site]
06014
streamReadPositiveChar
[function]
[call site]
06015
RDKit::QueryBond::setBondType
[function]
[call site]
06016
static_cast<Bond::BondType>
[function]
[call site]
06017
streamReadPositiveChar
[function]
[call site]
06018
RDKit::QueryBond::setBondDir
[function]
[call site]
06019
static_cast<Bond::BondDir>
[function]
[call site]
06020
streamReadPositiveChar
[function]
[call site]
06021
static_cast<Bond::BondStereo>
[function]
[call site]
06022
Bond*::setStereo
[function]
[call site]
06023
streamRead
[function]
[call site]
06024
streamRead
[function]
[call site]
06025
Bond*::getStereoAtoms
[function]
[call site]
06026
static_cast<int>
[function]
[call site]
06027
streamReadPositiveChar
[function]
[call site]
06028
RDKit::QueryBond::setBondType
[function]
[call site]
06029
static_cast<Bond::BondType>
[function]
[call site]
06030
RDKit::QueryBond::setBondType
[function]
[call site]
06031
streamReadPositiveChar
[function]
[call site]
06032
RDKit::QueryBond::setBondDir
[function]
[call site]
06033
static_cast<Bond::BondDir>
[function]
[call site]
06034
RDKit::QueryBond::setBondDir
[function]
[call site]
06035
streamReadPositiveChar
[function]
[call site]
06036
static_cast<Bond::BondStereo>
[function]
[call site]
06037
streamRead
[function]
[call site]
06038
streamRead
[function]
[call site]
06039
Bond*::getStereoAtoms
[function]
[call site]
06040
static_cast<int>
[function]
[call site]
06041
Bond*::setStereo
[function]
[call site]
06042
Bond*::setStereo
[function]
[call site]
06043
streamRead
[function]
[call site]
06044
RDKit::RDProps::setProp
[function]
[call site]
06045
RDKit::RDProps::getPropIfPresent
[function]
[call site]
06046
std::find
[function]
[call site]
06047
DemoContainer::begin
[function]
[call site]
06048
boost::python::list_indexing_suite::append
[function]
[call site]
06049
boost::python::list_indexing_suite::append
[function]
[call site]
06050
RDKit::FMCS::push_back
[function]
[call site]
06051
setVal
[function]
[call site]
06052
setVal
[function]
[call site]
06053
streamRead
[function]
[call site]
06054
RDKit::RDProps::setProp
[function]
[call site]
06055
RDKit::QueryBond::QueryBond
[function]
[call site]
06056
RDKit::QueryBond::QueryBond
[function]
[call site]
06057
streamRead
[function]
[call site]
06058
MolPicklerException
[function]
[call site]
06059
static_cast<QueryBond
[call site]
06060
unpickleQuery
[function]
[call site]
06061
streamRead
[function]
[call site]
06062
MolPicklerException
[function]
[call site]
06063
RDKit::Bond::setBeginAtomIdx
[function]
[call site]
06064
RDKit::Bond::setEndAtomIdx
[function]
[call site]
06065
RDKit::ROMol::addBond
[function]
[call site]
06066
ROMol*::setBondBookmark
[function]
[call site]
06067
streamRead
[function]
[call site]
06068
RDKit::MolPickler::_addRingInfoFromPickle
[function]
[call site]
06069
PRECONDITION
[function]
[call site]
06070
ROMol*::getRingInfo
[function]
[call site]
06071
GapeGa::StringChromosomeBase<T,
[call site]
06072
GapeGa::StringChromosomeBase<T,
[call site]
06073
GapeGa::StringChromosomeBase<T,
[call site]
06074
streamRead
[function]
[call site]
06075
streamRead
[function]
[call site]
06076
RDKit::RingInfo::preallocate
[function]
[call site]
06077
resize
[function]
[call site]
06078
resize
[function]
[call site]
06079
RDKit::ROMol::getNumAtoms
[function]
[call site]
06080
atoms
[function]
[call site]
06081
getTotalNumHs
[function]
[call site]
06082
RDKit::ROMol::getNumBonds
[function]
[call site]
06083
atoms
[function]
[call site]
06084
getTotalNumHs
[function]
[call site]
06085
static_cast<unsigned
[call site]
06086
streamRead
[function]
[call site]
06087
MolPicklerException
[function]
[call site]
06088
static_cast<unsigned
[call site]
06089
streamRead
[function]
[call site]
06090
static_cast<int>
[function]
[call site]
06091
static_cast<unsigned
[call site]
06092
RDKit::ROMol::getNumAtoms
[function]
[call site]
06093
MolPicklerException
[function]
[call site]
06094
RDKit::ROMol::getAtomWithBookmark
[function]
[call site]
06095
static_cast<int>
[function]
[call site]
06096
static_cast<unsigned
[call site]
06097
streamRead
[function]
[call site]
06098
static_cast<int>
[function]
[call site]
06099
static_cast<unsigned
[call site]
06100
RDKit::ROMol::getNumBonds
[function]
[call site]
06101
MolPicklerException
[function]
[call site]
06102
RDKit::ROMol::getBondWithBookmark
[function]
[call site]
06103
find
[function]
[call site]
06104
PRECONDITION
[function]
[call site]
06105
end
[function]
[call site]
06106
RDPickers::empty
[function]
[call site]
06107
RDKit::FMCS::front
[function]
[call site]
06108
static_cast<int>
[function]
[call site]
06109
static_cast<unsigned
[call site]
06110
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
06111
const_cast<Bond
[call site]
06112
static_cast<const
[call site]
06113
RDKit::ROMol::getBondBetweenAtoms
[function]
[call site]
06114
addRing
[function]
[call site]
06115
throw_value_error
[function]
[call site]
06116
PyErr_SetString
[function]
[call site]
06117
std::string::c_str
[function]
[call site]
06118
python::throw_error_already_set
[function]
[call site]
06119
RDKit::isInitialized
[function]
[call site]
06120
GapeGa::StringChromosomeBase<T,
[call site]
06121
python::extract<int>
[function]
[call site]
06122
python::extract<int>
[function]
[call site]
06123
addRing
[function]
[call site]
06124
streamRead
[function]
[call site]
06125
streamRead
[function]
[call site]
06126
RDKit::MolPickler::_getSubstanceGroupFromPickle
[function]
[call site]
06127
streamReadProps<std::uint16_t>
[function]
[call site]
06128
MolPickler::getCustomPropHandlers
[function]
[call site]
06129
streamReadProps<unsigned
[call site]
06130
MolPickler::getCustomPropHandlers
[function]
[call site]
06131
streamRead
[function]
[call site]
06132
streamRead
[function]
[call site]
06133
RDKit::SubstanceGroup::addAtomWithIdx
[function]
[call site]
06134
PRECONDITION
[function]
[call site]
06135
getNumAtoms
[function]
[call site]
06136
ValueErrorException
[function]
[call site]
06137
push_back
[function]
[call site]
06138
streamRead
[function]
[call site]
06139
streamRead
[function]
[call site]
06140
RDKit::SubstanceGroup::addParentAtomWithIdx
[function]
[call site]
06141
PRECONDITION
[function]
[call site]
06142
getNumAtoms
[function]
[call site]
06143
ValueErrorException
[function]
[call site]
06144
std::find
[function]
[call site]
06145
begin
[function]
[call site]
06146
end
[function]
[call site]
06147
end
[function]
[call site]
06148
SubstanceGroupException
[function]
[call site]
06149
std::ostringstream::str
[function]
[call site]
06150
push_back
[function]
[call site]
06151
streamRead
[function]
[call site]
06152
streamRead
[function]
[call site]
06153
RDKit::SubstanceGroup::addBondWithIdx
[function]
[call site]
06154
PRECONDITION
[function]
[call site]
06155
getNumBonds
[function]
[call site]
06156
ValueErrorException
[function]
[call site]
06157
push_back
[function]
[call site]
06158
streamRead
[function]
[call site]
06159
streamRead
[function]
[call site]
06160
static_cast<double>
[function]
[call site]
06161
streamRead
[function]
[call site]
06162
static_cast<double>
[function]
[call site]
06163
streamRead
[function]
[call site]
06164
static_cast<double>
[function]
[call site]
06165
RDGeom::Point3D
[function]
[call site]
06166
RDKit::SubstanceGroup::addBracket
[function]
[call site]
06167
push_back
[function]
[call site]
06168
streamRead
[function]
[call site]
06169
streamRead
[function]
[call site]
06170
RDKit::RDProps::getProp
[function]
[call site]
06171
getVal
[function]
[call site]
06172
streamRead
[function]
[call site]
06173
static_cast<double>
[function]
[call site]
06174
streamRead
[function]
[call site]
06175
static_cast<double>
[function]
[call site]
06176
streamRead
[function]
[call site]
06177
static_cast<double>
[function]
[call site]
06178
RDKit::SubstanceGroup::addCState
[function]
[call site]
06179
PRECONDITION
[function]
[call site]
06180
PRECONDITION
[function]
[call site]
06181
empty
[function]
[call site]
06182
RDKit::SubstanceGroup::getBondType
[function]
[call site]
06183
PRECONDITION
[function]
[call site]
06184
std::find
[function]
[call site]
06185
begin
[function]
[call site]
06186
end
[function]
[call site]
06187
end
[function]
[call site]
06188
getBondWithIdx
[function]
[call site]
06189
RDKit::Chirality::WedgeInfoBase::getIdx
[function]
[call site]
06190
SubstanceGroupException
[function]
[call site]
06191
std::ostringstream::str
[function]
[call site]
06192
SubstanceGroupException
[function]
[call site]
06193
std::ostringstream::str
[function]
[call site]
06194
push_back
[function]
[call site]
06195
streamRead
[function]
[call site]
06196
streamRead
[function]
[call site]
06197
streamRead
[function]
[call site]
06198
streamRead
[function]
[call site]
06199
RDKit::SubstanceGroup::addAttachPoint
[function]
[call site]
06200
push_back
[function]
[call site]
06201
addSubstanceGroup
[function]
[call site]
06202
streamRead
[function]
[call site]
06203
RDKit::MolPickler::_depickleStereo
[function]
[call site]
06204
streamRead
[function]
[call site]
06205
static_cast<unsigned>
[function]
[call site]
06206
streamRead
[function]
[call site]
06207
static_cast<RDKit::StereoGroupType>
[function]
[call site]
06208
streamRead
[function]
[call site]
06209
static_cast<unsigned>
[function]
[call site]
06210
streamRead
[function]
[call site]
06211
static_cast<unsigned>
[function]
[call site]
06212
std::vector::reserve
[function]
[call site]
06213
streamRead
[function]
[call site]
06214
std::vector::push_back
[function]
[call site]
06215
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
06216
URANGE_CHECK
[function]
[call site]
06217
RDKit::ROMol::getNumAtoms
[function]
[call site]
06218
boost::vertex
[function]
[call site]
06219
POSTCONDITION
[function]
[call site]
06220
streamRead
[function]
[call site]
06221
static_cast<unsigned>
[function]
[call site]
06222
std::vector::reserve
[function]
[call site]
06223
streamRead
[function]
[call site]
06224
std::vector::push_back
[function]
[call site]
06225
RDKit::ROMol::getBondWithIdx
[function]
[call site]
06226
const_cast<Bond
[call site]
06227
static_cast<const
[call site]
06228
std::vector::emplace_back
[function]
[call site]
06229
std::move
[function]
[call site]
06230
std::move
[function]
[call site]
06231
RDKit::ROMol::setStereoGroups
[function]
[call site]
06232
std::move
[function]
[call site]
06233
std::move
[function]
[call site]
06234
streamRead
[function]
[call site]
06235
streamRead
[function]
[call site]
06236
std::istream::seekg
[function]
[call site]
06237
streamRead
[function]
[call site]
06238
streamRead
[function]
[call site]
06239
RDKit::MolPickler::_conformerFromPickle
[function]
[call site]
06240
streamRead
[function]
[call site]
06241
static_cast<bool>
[function]
[call site]
06242
streamRead
[function]
[call site]
06243
static_cast<unsigned
[call site]
06244
streamRead
[function]
[call site]
06245
static_cast<unsigned
[call site]
06246
PrepareConformer
[function]
[call site]
06247
auto*::setId
[function]
[call site]
06248
auto*::set3D
[function]
[call site]
06249
streamRead
[function]
[call site]
06250
auto*::getAtomPos
[function]
[call site]
06251
static_cast<double>
[function]
[call site]
06252
streamRead
[function]
[call site]
06253
auto*::getAtomPos
[function]
[call site]
06254
static_cast<double>
[function]
[call site]
06255
streamRead
[function]
[call site]
06256
auto*::getAtomPos
[function]
[call site]
06257
static_cast<double>
[function]
[call site]
06258
RDKit::MolPickler::_conformerFromPickle
[function]
[call site]
06259
RDKit::ROMol::addConformer
[function]
[call site]
06260
RDKit::FPBReader::getId
[function]
[call site]
06261
streamRead
[function]
[call site]
06262
streamRead
[function]
[call site]
06263
std::istream::seekg
[function]
[call site]
06264
RDKit::MolPickler::_unpickleProperties
[function]
[call site]
06265
streamReadProps<std::uint16_t>
[function]
[call site]
06266
MolPickler::getCustomPropHandlers
[function]
[call site]
06267
streamReadProps<unsigned
[call site]
06268
MolPickler::getCustomPropHandlers
[function]
[call site]
06269
ROMol*::getConformer
[function]
[call site]
06270
streamRead
[function]
[call site]
06271
streamRead
[function]
[call site]
06272
std::istream::seekg
[function]
[call site]
06273
RDKit::MolPickler::_unpickleProperties
[function]
[call site]
06274
streamRead
[function]
[call site]
06275
streamRead
[function]
[call site]
06276
std::istream::seekg
[function]
[call site]
06277
RDKit::make_query_atoms
[function]
[call site]
06278
RDKit::make_query_atoms
[function]
[call site]
06279
RDKit::QueryOps::replaceAtomWithQueryAtom
[function]
[call site]
06280
unpickleAtomProperties
[function]
[call site]
06281
streamRead
[function]
[call site]
06282
streamRead
[function]
[call site]
06283
std::istream::seekg
[function]
[call site]
06284
count_wedged_bonds
[function]
[call site]
06285
count_wedged_bonds
[function]
[call site]
06286
getBondDir
[function]
[call site]
06287
unpickleBondProperties
[function]
[call site]
06288
streamRead
[function]
[call site]
06289
RDKit::make_query_atoms
[function]
[call site]
06290
RDKit::MolPickler::_unpickleAtomData
[function]
[call site]
06291
streamRead
[function]
[call site]
06292
MolPicklerException
[function]
[call site]
06293
streamRead
[function]
[call site]
06294
MolPicklerException
[function]
[call site]
06295
RDKit::make_query_atoms
[function]
[call site]
06296
RDKit::ROMol::hasQuery
[function]
[call site]
06297
RDKit::ROMol::updatePropertyCache
[function]
[call site]
06298
atoms
[function]
[call site]
06299
RDKit::ROMol::updatePropertyCache
[function]
[call site]
06300
bonds
[function]
[call site]
06301
RDKit::ROMol::updatePropertyCache
[function]
[call site]
06302
RDKit::MolPickler::_depickle
[function]
[call site]
06303
ROMol*::clearAllAtomBookmarks
[function]
[call site]
06304
ROMol*::clearAllBondBookmarks
[function]
[call site]
06305
RDKit::MolOps::assignStereochemistry
[function]
[call site]
06306
std::istream::eof
[function]
[call site]
06307
MolPicklerException
[function]
[call site]
06308
std::istream::bad
[function]
[call site]
06309
MolPicklerException
[function]
[call site]
06310
std::istream::fail
[function]
[call site]
06311
MolPicklerException
[function]
[call site]
06312
MolPicklerException
[function]
[call site]
06313
rdcast<unsigned
[call site]
06314
boost::num_edges
[function]
[call site]
06315
JSMolList::size
[function]
[call site]
06316
boost::python::list_indexing_suite::append
[function]
[call site]
06317
DemoContainer::begin
[function]
[call site]
06318
boost::python::list_indexing_suite::append
[function]
[call site]
06319
erase
[function]
[call site]
06320
std::pair<double,
[call site]
06321
BCUT2D_tuple
[function]
[call site]
06322
TEST_ASSERT
[function]
[call site]
06323
size
[function]
[call site]
06324
TEST_ASSERT
[function]
[call site]
06325
size
[function]
[call site]
06326
TEST_ASSERT
[function]
[call site]
06327
size
[function]
[call site]
06328
std::sort
[function]
[call site]
06329
begin
[function]
[call site]
06330
end
[function]
[call site]
06331
TEST_ASSERT
[function]
[call site]
06332
TEST_ASSERT
[function]
[call site]
06333
TEST_ASSERT
[function]
[call site]
06334
TEST_ASSERT
[function]
[call site]
06335
TEST_ASSERT
[function]
[call site]
06336
bondRings
[function]
[call site]
06337
TEST_ASSERT
[function]
[call site]
06338
size
[function]
[call site]
06339
TEST_ASSERT
[function]
[call site]
06340
size
[function]
[call site]
06341
TEST_ASSERT
[function]
[call site]
06342
size
[function]
[call site]
06343
DemoContainer::begin
[function]
[call site]
06344
boost::python::list_indexing_suite::append
[function]
[call site]
06345
size
[function]
[call site]
06346
TEST_ASSERT
[function]
[call site]
06347
SmilesToMol
[function]
[call site]
06348
ROMol*::getRingInfo
[function]
[call site]
06349
atomRings
[function]
[call site]
06350
DemoContainer::begin
[function]
[call site]
06351
boost::python::list_indexing_suite::append
[function]
[call site]
06352
size
[function]
[call site]
06353
DemoContainer::begin
[function]
[call site]
06354
DemoContainer::begin
[function]
[call site]
06355
boost::python::list_indexing_suite::append
[function]
[call site]
06356
push_back
[function]
[call site]
06357
RDKit::ROMol::getAtomWithIdx
[function]
[call site]
06358
TEST_ASSERT
[function]
[call site]
06359
SmilesToMol
[function]
[call site]
06360
ROMol*::getRingInfo
[function]
[call site]
06361
bondRings
[function]
[call site]
06362
DemoContainer::begin
[function]
[call site]
06363
boost::python::list_indexing_suite::append
[function]
[call site]
06364
DemoContainer::begin
[function]
[call site]
06365
boost::python::list_indexing_suite::append
[function]
[call site]
06366
RDKit::ROMol::getBondWithIdx
[function]
[call site]
06367
TEST_ASSERT
[function]
[call site]
06368
setVal
[function]
[call site]
06369
RDKit::MolPickler::molFromPickle
[function]
[call site]
06370
rdcast<unsigned
[call site]
06371
boost::num_edges
[function]
[call site]
06372
RDKit::MolPickler::molFromPickle
[function]
[call site]
06373