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Searched refs:RDKit (Results 1 – 25 of 7790) sorted by relevance

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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Fingerprints/
H A DMACCS.cpp28 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol("*1~*~*~*~1"));
29 std::unique_ptr<RDKit::ROMol> bit_13 = std::unique_ptr<RDKit::ROMol>(
38 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol("[#6]#[#6]"));
42 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol("[#14]"));
46 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol("*1~*~*~1"));
68 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol("[#16R]"));
82 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol(
123 std::unique_ptr<RDKit::ROMol>(RDKit::SmartsToMol("c:n"));
174 RDKit::ROMol>(RDKit::SmartsToMol(
196 RDKit::ROMol>(RDKit::SmartsToMol(
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/
H A DAtomIterators.i48 %rename(eq) RDKit::AtomIterator_<RDKit::Atom,RDKit::ROMol>::operator==;
49 %rename(ne) RDKit::AtomIterator_<RDKit::Atom,RDKit::ROMol>::operator!=;
50 %rename(eq) RDKit::HeteroatomIterator_<RDKit::Atom,RDKit::ROMol>::operator==;
51 %rename(ne) RDKit::HeteroatomIterator_<RDKit::Atom,RDKit::ROMol>::operator!=;
52 %rename(eq) RDKit::AromaticAtomIterator_<RDKit::Atom,RDKit::ROMol>::operator==;
54 %rename(eq) RDKit::QueryAtomIterator_<RDKit::Atom,RDKit::ROMol>::operator==;
55 %rename(ne) RDKit::QueryAtomIterator_<RDKit::Atom,RDKit::ROMol>::operator!=;
57 %rename(next) RDKit::AtomIterator_<RDKit::Atom,RDKit::ROMol>::operator++;
61 %rename(prev) RDKit::AtomIterator_<RDKit::Atom,RDKit::ROMol>::operator--;
66 %rename(getAtom) RDKit::AtomIterator_<RDKit::Atom,RDKit::ROMol>::operator*;
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H A DRWMol.i57 %extend RDKit::RWMol {
68 RDKit::RWMol *mol=0;
74 RDKit::RWMol *mol=0;
80 RDKit::RWMol *mol=0;
86 RDKit::RWMol *mol=0;
92 RDKit::RWMol *mol=0;
100 RDKit::RWMol *mol=0;
108 RDKit::RWMol *mol=0;
114 RDKit::RWMol *mol=0;
120 RDKit::RWMol *mol=0;
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H A DROMol.i147 %extend RDKit::ROMol {
231 RDKit::MolBundle & query, RDKit::SubstructMatchParameters ps) { in getSubstructMatch()
239 RDKit::MolBundle & query, RDKit::SubstructMatchParameters ps) { in getSubstructMatches()
267 RDKit::ROMol *replaceSidechains(const RDKit::ROMol &coreQuery) { in replaceSidechains()
423 std::vector<RDKit::Atom*> *atoms = new std::vector<RDKit::Atom*>; in getAtoms()
431 std::vector<RDKit::Atom*> *getAtomNeighbors(RDKit::Atom *at) { in getAtomNeighbors()
432 std::vector<RDKit::Atom*> *atoms = new std::vector<RDKit::Atom*>; in getAtomNeighbors()
439 std::vector<RDKit::Bond*> *getAtomBonds(RDKit::Atom *at) { in getAtomBonds()
440 std::vector<RDKit::Bond*> *bonds = new std::vector<RDKit::Bond*>; in getAtomBonds()
459 RDKit::ROMol *res; in MolFromBinary()
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H A DROMol_doc.i34 %typemap(javaimports) RDKit::ROMol "
75 %javamethodmodifiers RDKit::ROMol::beginAtoms ( ) const"
82 %javamethodmodifiers RDKit::ROMol::beginBonds ( ) const"
89 %javamethodmodifiers RDKit::ROMol::beginHeteros ( ) const"
144 %javamethodmodifiers RDKit::ROMol::endAtoms ( ) const"
151 %javamethodmodifiers RDKit::ROMol::endBonds ( ) const"
158 %javamethodmodifiers RDKit::ROMol::endHeteros ( ) const"
282 %javamethodmodifiers RDKit::ROMol::getEdges ( ) const"
289 %javamethodmodifiers RDKit::ROMol::getEdges ( ) "
363 %javamethodmodifiers RDKit::ROMol::getVertices ( ) const"
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H A DBond_doc.i34 %typemap(javaimports) RDKit::Bond "
67 %javamethodmodifiers RDKit::Bond::copy ( ) const "
79 %javamethodmodifiers RDKit::Bond::getBeginAtom ( ) const"
92 %javamethodmodifiers RDKit::Bond::getBeginAtomIdx ( ) const "
105 %javamethodmodifiers RDKit::Bond::getEndAtom ( ) const"
118 %javamethodmodifiers RDKit::Bond::getEndAtomIdx ( ) const "
131 %javamethodmodifiers RDKit::Bond::getIdx ( ) const "
194 %javamethodmodifiers RDKit::Bond::getStereoAtoms ( ) "
250 %javamethodmodifiers RDKit::Bond::setBeginAtom ( Atom * at ) "
281 %javamethodmodifiers RDKit::Bond::setEndAtom ( Atom * at ) "
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H A DFilterCatalog.i36 %shared_ptr(RDKit::FilterCatalogEntry)
47 typedef RDCatalog::Catalog<RDKit::FilterCatalogEntry, RDKit::FilterCatalogParams>::paramType_t para…
66 %typemap(javacode) RDKit::FilterCatalog %{
77 %extend RDKit::FilterMatch {
84 %extend RDKit::FilterCatalogEntry {
98 %extend RDKit::FilterCatalog {
101 return new RDKit::FilterCatalog(str); in FilterCatalog()
149 %ignore RDKit::FilterCatalog::getMatches;
150 %ignore RDKit::FilterCatalog::addEntry;
156 %ignore RDKit::FilterMatch::operator==;
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H A DSanitException.i46 %exception RDKit::AtomSanitizeException::dynamic_cast(RDKit::MolSanitizeException) {
55 %extend RDKit::AtomSanitizeException {
56 static RDKit::AtomSanitizeException *dynamic_cast(RDKit::MolSanitizeException *mse){ in dynamic_cast()
61 %exception RDKit::AtomValenceException::dynamic_cast(RDKit::MolSanitizeException) {
70 %extend RDKit::AtomValenceException {
71 static RDKit::AtomValenceException *dynamic_cast(RDKit::MolSanitizeException *mse){ in dynamic_cast()
76 %exception RDKit::AtomKekulizeException::dynamic_cast(RDKit::MolSanitizeException) {
86 static RDKit::AtomKekulizeException *dynamic_cast(RDKit::MolSanitizeException *mse){ in dynamic_cast()
91 %exception RDKit::KekulizeException::dynamic_cast(RDKit::MolSanitizeException) {
100 %extend RDKit::KekulizeException {
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H A DChemTransforms.i59 RDKit::ROMol * new_molzip(
60 const RDKit::ROMol &a, const RDKit::ROMol &b,
61 const RDKit::MolzipParams &params=RDKit::MolzipParams()) {
65 RDKit::ROMol * new_molzip(
67 const RDKit::MolzipParams &params=RDKit::MolzipParams()) {
94 RDKit::ROMol * new_molzip(
95 const RDKit::ROMol &a, const RDKit::ROMol &b,
96 const RDKit::MolzipParams &params=RDKit::MolzipParams());
98 RDKit::ROMol * new_molzip(
99 const RDKit::ROMol &a,
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H A DRDKFuncs_doc.i34 %typemap(javaimports) RDKit::MolOps "
59 %javamethodmodifiers RDKit::MolOps::adjustHs ( RWMol & mol ) "
119 %javamethodmodifiers RDKit::MolOps::cleanUp ( RWMol & mol ) "
163 %javamethodmodifiers RDKit::MolOps::countAtomElec ( const Atom * at ) "
193 %javamethodmodifiers RDKit::MolOps::findSSSR ( const ROMol & mol, VECT_INT_VECT & res ) …
396 %javamethodmodifiers RDKit::MolOps::mergeQueryHs ( const ROMol & mol ) "
465 %javamethodmodifiers RDKit::MolOps::removeStereochemistry ( ROMol & mol ) "
477 %javamethodmodifiers RDKit::MolOps::sanitizeMol ( RWMol & mol ) "
503 %javamethodmodifiers RDKit::MolOps::setAromaticity ( RWMol & mol ) "
528 %javamethodmodifiers RDKit::MolOps::symmetrizeSSSR ( ROMol & mol, VECT_INT_VECT & res ) …
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H A DAtom_doc.i34 %typemap(javaimports) RDKit::Atom "
88 %javamethodmodifiers RDKit::Atom::clearProp ( const char * key ) const "
101 %javamethodmodifiers RDKit::Atom::copy ( ) const "
112 %javamethodmodifiers RDKit::Atom::getDegree ( ) const"
125 %javamethodmodifiers RDKit::Atom::getImplicitValence ( ) const"
138 %javamethodmodifiers RDKit::Atom::getNumImplicitHs ( ) const"
151 %javamethodmodifiers RDKit::Atom::getNumRadicalElectrons ( ) const "
214 %javamethodmodifiers RDKit::Atom::getTotalDegree ( ) const"
247 %javamethodmodifiers RDKit::Atom::Match ( const ATOM_SPTR what ) const "
256 %javamethodmodifiers RDKit::Atom::Match ( Atom const * what ) const "
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolStandardize/Wrap/
H A DrdMolStandardize.cpp20 RDKit::ROMol *cleanupHelper(const RDKit::ROMol *mol, python::object params) { in cleanupHelper()
24 const RDKit::MolStandardize::CleanupParameters *ps = in cleanupHelper()
29 return static_cast<RDKit::ROMol *>(RDKit::MolStandardize::cleanup( in cleanupHelper()
33 RDKit::ROMol *fragmentParentHelper(const RDKit::ROMol *mol, in fragmentParentHelper()
44 return static_cast<RDKit::ROMol *>(RDKit::MolStandardize::fragmentParent( in fragmentParentHelper()
48 RDKit::ROMol *chargeParentHelper(const RDKit::ROMol *mol, python::object params, in chargeParentHelper()
58 return static_cast<RDKit::ROMol *>(RDKit::MolStandardize::chargeParent( in chargeParentHelper()
62 RDKit::ROMol *normalizeHelper(const RDKit::ROMol *mol, python::object params) { in normalizeHelper()
71 return static_cast<RDKit::ROMol *>(RDKit::MolStandardize::normalize( in normalizeHelper()
75 RDKit::ROMol *reionizeHelper(const RDKit::ROMol *mol, python::object params) { in reionizeHelper()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SLNParse/
H A Dtest.cpp1763 RDKit::RWMol *mol = RDKit::SLNQueryToMol(sln); in testIssue278()
1771 RDKit::RWMol *mol = RDKit::SLNQueryToMol(sln); in testIssue278()
1779 RDKit::RWMol *mol = RDKit::SLNToMol(sln); in testIssue278()
1787 RDKit::RWMol *mol = RDKit::SLNToMol(sln); in testIssue278()
1801 RDKit::RWMol *mol = RDKit::SLNQueryToMol(sln); in testIssue277()
1809 RDKit::RWMol *mol = RDKit::SLNQueryToMol(sln); in testIssue277()
1817 RDKit::RWMol *mol = RDKit::SLNQueryToMol(sln); in testIssue277()
1825 RDKit::RWMol *mol = RDKit::SLNQueryToMol(sln); in testIssue277()
1833 RDKit::RWMol *patt = RDKit::SLNQueryToMol(sln); in testIssue277()
1839 RDKit::RWMol *mol = RDKit::SmilesToMol(smi); in testIssue277()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/
H A Dtest3D.cpp38 using namespace RDKit;
135 TEST_ASSERT(RDKit::Descriptors::PMI3(*m) - RDKit::Descriptors::PMI2(*m) < in testPMIEdges()
155 TEST_ASSERT(RDKit::Descriptors::PMI3(*m) - RDKit::Descriptors::PMI2(*m) < in testPMIEdges()
168 TEST_ASSERT(RDKit::Descriptors::PMI2(*m) - RDKit::Descriptors::PMI1(*m) < in testPMIEdges()
170 TEST_ASSERT(RDKit::Descriptors::PMI3(*m) - RDKit::Descriptors::PMI1(*m) > in testPMIEdges()
182 TEST_ASSERT(RDKit::Descriptors::PMI2(*m) - RDKit::Descriptors::PMI1(*m) < in testPMIEdges()
184 TEST_ASSERT(RDKit::Descriptors::PMI3(*m) - RDKit::Descriptors::PMI1(*m) > in testPMIEdges()
190 RDKit::RWMol m; in testPMIEdges()
357 RDKit::RWMol m; in testNPREdges()
443 RDKit::RWMol m; in test3DEdges()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/StructChecker/Wrap/
H A Dstructchecker.cpp40 namespace RDKit { namespace
55 RDKit::StructureCheck::StructChecker::BAD_MOLECULE) in wrap()
59 RDKit::StructureCheck::StructChecker::STEREO_ERROR) in wrap()
69 RDKit::StructureCheck::StructChecker::FRAGMENTS_FOUND) in wrap()
71 RDKit::StructureCheck::StructChecker::EITHER_WARNING) in wrap()
82 python::class_<RDKit::StructureCheck::StructCheckerOptions, in wrap()
83 RDKit::StructureCheck::StructCheckerOptions *>( in wrap()
120 &RDKit::StructureCheck::StructCheckerOptions:: in wrap()
125 &RDKit::StructureCheck::StructCheckerOptions:: in wrap()
131 &RDKit::StructureCheck::StructCheckerOptions:: in wrap()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Wrap/
H A DEnumerate.cpp43 namespace RDKit { namespace
47 std::vector<RDKit::MOL_SPTR_VECT> vect; in ConvertToVect()
52 RDKit::MOL_SPTR_VECT &reacts = vect[i]; in ConvertToVect()
55 RDKit::ROMOL_SPTR mol = python::extract<RDKit::ROMOL_SPTR>(bbs[i][j]); in ConvertToVect()
81 std::vector<RDKit::MOL_SPTR_VECT> mols; in EnumerateLibraryBase__next__()
167 python::class_<RDKit::EnumerateLibraryBase, RDKit::EnumerateLibraryBase *, in wrap()
220 python::class_<RDKit::EnumerationParams, in wrap()
221 RDKit::EnumerationParams*, in wrap()
302 const RDKit::ChemicalReaction &, in wrap()
307 const RDKit::ChemicalReaction &, in wrap()
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H A DrdChemReactions.cpp68 namespace RDKit { namespace
644 .def("SetIntProp", RDKit::MolSetProp<RDKit::ChemicalReaction, int>, in BOOST_PYTHON_MODULE()
656 RDKit::MolSetProp<RDKit::ChemicalReaction, unsigned int>, in BOOST_PYTHON_MODULE()
666 .def("SetBoolProp", RDKit::MolSetProp<RDKit::ChemicalReaction, bool>, in BOOST_PYTHON_MODULE()
676 .def("HasProp", RDKit::MolHasProp<RDKit::ChemicalReaction>, in BOOST_PYTHON_MODULE()
681 .def("GetProp", RDKit::GetProp<RDKit::ChemicalReaction, std::string>, in BOOST_PYTHON_MODULE()
697 .def("GetIntProp", RDKit::GetProp<RDKit::ChemicalReaction, int>, in BOOST_PYTHON_MODULE()
706 RDKit::GetProp<RDKit::ChemicalReaction, unsigned int>, in BOOST_PYTHON_MODULE()
714 .def("GetBoolProp", RDKit::GetProp<RDKit::ChemicalReaction, bool>, in BOOST_PYTHON_MODULE()
722 .def("ClearProp", RDKit::MolClearProp<RDKit::ChemicalReaction>, in BOOST_PYTHON_MODULE()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/
H A DtestMatrices.cpp26 CHECK_INVARIANT(RDKit::feq(v1.normL1(), 7.0), ""); in test1Vector()
31 CHECK_INVARIANT(RDKit::feq(v1.getVal(1), 2.0), ""); in test1Vector()
32 CHECK_INVARIANT(RDKit::feq(v1.normL1(), 8.0), ""); in test1Vector()
40 CHECK_INVARIANT(RDKit::feq(v2->normL1(), 6.0), ""); in test1Vector()
53 CHECK_INVARIANT(RDKit::feq(vr1.normL2(), 1.0), ""); in test1Vector()
55 CHECK_INVARIANT(RDKit::feq(vr2.normL2(), 1.0), ""); in test1Vector()
73 CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 8.0), ""); in test2Matrix()
74 CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), ""); in test2Matrix()
80 CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 11.0), ""); in test2Matrix()
81 CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), ""); in test2Matrix()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/Wrap/
H A DrdRGroupComposition.cpp52 namespace RDKit { namespace
192 .value("AutoDetect", RDKit::AutoDetect) in wrap()
196 .value("Greedy", RDKit::Greedy) in wrap()
200 .value("GA", RDKit::GA) in wrap()
204 .value("AtomMap", RDKit::AtomMap) in wrap()
205 .value("Isotope", RDKit::Isotope) in wrap()
206 .value("MDLRGroup", RDKit::MDLRGroup) in wrap()
211 .value("None", RDKit::NoAlignment) in wrap()
213 .value("MCS", RDKit::MCS) in wrap()
217 .value("Match", RDKit::Match) in wrap()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book/C++Examples/
H A Dexample14.cpp13 std::shared_ptr<RDKit::ROMol> mol1( RDKit::SmilesToMol( "c1ccccc1O" ) ); in main()
14 std::shared_ptr<RDKit::RWMol> patt( RDKit::SmartsToMol( "ccO" ) ); in main()
15 RDKit::MatchVectType res; in main()
25 std::vector<RDKit::MatchVectType> hits_vect; in main()
42 std::shared_ptr<RDKit::RWMol> patt1( RDKit::SmartsToMol( "c[NH1]" ) ); in main()
52 std::shared_ptr<RDKit::ROMol> mol4( RDKit::SmilesToMol( "C1=CC=CC=C1OC" ) ); in main()
53 std::shared_ptr<RDKit::RWMol> smi_mol1( RDKit::SmilesToMol( "CO" ) ); in main()
59 std::shared_ptr<RDKit::RWMol> smt_mol1( RDKit::SmartsToMol( "CO" ) ); in main()
66 std::shared_ptr<RDKit::RWMol> smi_mol2( RDKit::SmilesToMol( "COC" ) ); in main()
72 std::shared_ptr<RDKit::RWMol> smt_mol2( RDKit::SmartsToMol( "COC" ) ); in main()
[all …]
H A Dexample4.cpp18 std::shared_ptr<RDKit::ROMol> mol1( RDKit::SmilesToMol( "C1CCC1" ) ); in main()
19 std::cout << RDKit::MolToMolBlock( *mol1 ) << std::endl; in main()
27 std::shared_ptr<RDKit::ROMol> mol2( RDKit::SmilesToMol( "C1CCC1" ) ); in main()
29 RDKit::DGeomHelpers::EmbedMolecule( *mol2 ); in main()
33 std::shared_ptr<RDKit::ROMol> mol3( RDKit::MolOps::addHs( *mol2 ) ); in main()
37 std::shared_ptr<RDKit::RWMol> mol4( new RDKit::RWMol( *mol3 ) ); in main()
38 RDKit::MolOps::addHs( *mol4 ); in main()
40 std::shared_ptr<RDKit::ROMol> mol3sp( RDKit::MolOps::addHs( *mol2 ) ); in main()
46 std::shared_ptr<RDKit::ROMol> mol5( RDKit::MolOps::removeHs( *mol3 ) ); in main()
47 RDKit::MolOps::removeHs( *mol4 ); in main()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/Wrap/
H A DrdMolDescriptors.cpp40 RDKit::AtomPairs::atomNumberTypes,
41 RDKit::AtomPairs::atomNumberTypes +
90 RDKit::Descriptors::getCrippenAtomContribs( in computeCrippenContribs()
132 RDKit::Descriptors::EEM(mol, res, confId); in calcEEMcharges()
220 RDKit::SparseIntVect<std::int32_t> *res; in GetAtomPairFingerprint()
238 RDKit::SparseIntVect<std::int32_t> *res; in GetHashedAtomPairFingerprint()
1172 RDKit::Descriptors::NumHBDVersion; in BOOST_PYTHON_MODULE()
1177 RDKit::Descriptors::NumHBAVersion; in BOOST_PYTHON_MODULE()
1459 RDKit::Descriptors::kappa1Version; in BOOST_PYTHON_MODULE()
1637 RDKit::Descriptors::EEMVersion; in BOOST_PYTHON_MODULE()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolDraw2D/Wrap/
H A DrdMolDraw2D.cpp31 namespace RDKit { namespace
523 std::vector<RDKit::DrawColour> cs; in setColoursHelper()
841 RDKit::MolDraw2D::drawLine, in BOOST_PYTHON_MODULE()
886 RDKit::MolDraw2D::drawString, in BOOST_PYTHON_MODULE()
893 RDKit::MolDraw2D::drawString, in BOOST_PYTHON_MODULE()
913 (RDKit::MolDrawOptions & (RDKit::MolDraw2D::*)()) & in BOOST_PYTHON_MODULE()
922 python::class_<RDKit::MolDraw2DSVG, python::bases<RDKit::MolDraw2D>, in BOOST_PYTHON_MODULE()
930 (void (RDKit::MolDraw2DSVG::*)(const RDKit::ROMol &, int) const) & in BOOST_PYTHON_MODULE()
934 .def("TagAtoms", RDKit::tagAtomHelper, in BOOST_PYTHON_MODULE()
943 python::class_<RDKit::MolDraw2DCairo, python::bases<RDKit::MolDraw2D>, in BOOST_PYTHON_MODULE()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SubstructLibrary/
H A DSubstructLibrarySerialization.h51 void serialize(Archive &ar, RDKit::MolHolderBase &, in BOOST_SERIALIZATION_ASSUME_ABSTRACT()
68 RDKit::MolPickler::pickleMol(*mol.get(), pkl); in BOOST_SERIALIZATION_ASSUME_ABSTRACT()
74 void load(Archive &ar, RDKit::MolHolder &molholder, in BOOST_SERIALIZATION_ASSUME_ABSTRACT()
130 void load(Archive &ar, RDKit::FPHolderBase &fpholder, in BOOST_SERIALIZATION_ASSUME_ABSTRACT()
190 void load(Archive &ar, RDKit::SubstructLibrary &slib, in BOOST_SERIALIZATION_ASSUME_ABSTRACT()
202 BOOST_CLASS_VERSION(RDKit::MolHolder, 1);
203 BOOST_CLASS_VERSION(RDKit::CachedMolHolder, 1);
206 BOOST_CLASS_VERSION(RDKit::PatternHolder, 1);
208 BOOST_CLASS_VERSION(RDKit::SubstructLibrary, 1);
210 BOOST_SERIALIZATION_SPLIT_FREE(RDKit::MolHolder);
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/
H A DSmilesParseOps.h15 namespace RDKit {
20 void CheckRingClosureBranchStatus(RDKit::Atom *atom, RDKit::RWMol *mp);
22 void CleanupAfterParseError(RDKit::RWMol *mol);
25 void AddFragToMol(RDKit::RWMol *mol, RDKit::RWMol *frag,
26 RDKit::Bond::BondType bondOrder = RDKit::Bond::UNSPECIFIED,
27 RDKit::Bond::BondDir bondDir = RDKit::Bond::NONE);
28 RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol,
32 void SetUnspecifiedBondTypes(RDKit::RWMol *mol);
33 void AdjustAtomChiralityFlags(RDKit::RWMol *mol);
34 void CleanupAfterParsing(RDKit::RWMol *mol);
[all …]

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