/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Fingerprints/ |
H A D | MACCS.cpp | 28 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( [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/ |
H A D | AtomIterators.i | 48 %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*; [all …]
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H A D | RWMol.i | 57 %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; [all …]
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H A D | ROMol.i | 147 %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() [all …]
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H A D | ROMol_doc.i | 34 %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" [all …]
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H A D | Bond_doc.i | 34 %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 ) " [all …]
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H A D | FilterCatalog.i | 36 %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==; [all …]
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H A D | SanitException.i | 46 %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 { [all …]
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H A D | ChemTransforms.i | 59 RDKit::ROMol * new_molzip( 60 const RDKit::ROMol &a, const RDKit::ROMol &b, 61 const RDKit::MolzipParams ¶ms=RDKit::MolzipParams()) { 65 RDKit::ROMol * new_molzip( 67 const RDKit::MolzipParams ¶ms=RDKit::MolzipParams()) { 94 RDKit::ROMol * new_molzip( 95 const RDKit::ROMol &a, const RDKit::ROMol &b, 96 const RDKit::MolzipParams ¶ms=RDKit::MolzipParams()); 98 RDKit::ROMol * new_molzip( 99 const RDKit::ROMol &a, [all …]
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H A D | RDKFuncs_doc.i | 34 %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 ) … [all …]
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H A D | Atom_doc.i | 34 %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 " [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolStandardize/Wrap/ |
H A D | rdMolStandardize.cpp | 20 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SLNParse/ |
H A D | test.cpp | 1763 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
H A D | test3D.cpp | 38 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/StructChecker/Wrap/ |
H A D | structchecker.cpp | 40 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Wrap/ |
H A D | Enumerate.cpp | 43 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() [all …]
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H A D | rdChemReactions.cpp | 68 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/ |
H A D | testMatrices.cpp | 26 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/Wrap/ |
H A D | rdRGroupComposition.cpp | 52 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book/C++Examples/ |
H A D | example14.cpp | 13 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 …]
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H A D | example4.cpp | 18 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/Wrap/ |
H A D | rdMolDescriptors.cpp | 40 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolDraw2D/Wrap/ |
H A D | rdMolDraw2D.cpp | 31 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SubstructLibrary/ |
H A D | SubstructLibrarySerialization.h | 51 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); [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
H A D | SmilesParseOps.h | 15 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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