RDKit
Open-source cheminformatics and machine learning.
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Here is a list of all enum values with links to the classes they belong to:
- a -
ALIAS_CONVERSION_FAILED :
RDKit::StructureCheck::StructChecker
ALL :
RDKit::FilterCatalogParams
ALLOW_CHARGE_SEPARATION :
RDKit::ResonanceMolSupplier
ALLOW_INCOMPLETE_OCTETS :
RDKit::ResonanceMolSupplier
AROMATIC :
RDKit::Bond
ATOM_CHARGE :
RDKit::MolPickler
ATOM_CHECK_FAILED :
RDKit::StructureCheck::StructChecker
ATOM_CHIRALTAG :
RDKit::MolPickler
ATOM_CLASH :
RDKit::StructureCheck::StructChecker
ATOM_DUMMYLABEL :
RDKit::MolPickler
ATOM_INDEX :
RDKit::MolPickler
ATOM_ISAROMATIC :
RDKit::MolPickler
ATOM_MAPNUMBER :
RDKit::MolPickler
ATOM_MASS :
RDKit::MolPickler
ATOM_NEXPLICIT :
RDKit::MolPickler
ATOM_NUMBER :
RDKit::MolPickler
ATOM_PDB_RESIDUE_ALTLOC :
RDKit::MolPickler
ATOM_PDB_RESIDUE_CHAINID :
RDKit::MolPickler
ATOM_PDB_RESIDUE_INSERTIONCODE :
RDKit::MolPickler
ATOM_PDB_RESIDUE_ISHETEROATOM :
RDKit::MolPickler
ATOM_PDB_RESIDUE_OCCUPANCY :
RDKit::MolPickler
ATOM_PDB_RESIDUE_RESIDUENAME :
RDKit::MolPickler
ATOM_PDB_RESIDUE_RESIDUENUMBER :
RDKit::MolPickler
ATOM_PDB_RESIDUE_SECONDARYSTRUCTURE :
RDKit::MolPickler
ATOM_PDB_RESIDUE_SEGMENTNUMBER :
RDKit::MolPickler
ATOM_PDB_RESIDUE_SERIALNUMBER :
RDKit::MolPickler
ATOM_PDB_RESIDUE_TEMPFACTOR :
RDKit::MolPickler
ATOM_POS :
RDKit::MolPickler
- b -
BAD_MOLECULE :
RDKit::StructureCheck::StructChecker
BAD_SET :
RDKit::StructureCheck::StructChecker
BEGIN_ATOM_MONOMER :
RDKit::MolPickler
BEGINAGENTS :
RDKit::ReactionPickler
BEGINATOM :
RDKit::MolPickler
BEGINATOMPROPS :
RDKit::MolPickler
BEGINBOND :
RDKit::MolPickler
BEGINBONDPROPS :
RDKit::MolPickler
BEGINCONFPROPS :
RDKit::MolPickler
BEGINCONFS :
RDKit::MolPickler
BEGINCONFS_DOUBLE :
RDKit::MolPickler
BEGINDASH :
RDKit::Bond
BEGINPRODUCTS :
RDKit::ReactionPickler
BEGINPROPS :
RDKit::MolPickler
,
RDKit::ReactionPickler
BEGINQUERY :
RDKit::MolPickler
BEGINQUERYATOMDATA :
RDKit::MolPickler
BEGINREACTANTS :
RDKit::ReactionPickler
BEGINSGROUP :
RDKit::MolPickler
BEGINSSSPARAMS :
RDKit::ReactionPickler
BEGINSSSR :
RDKit::MolPickler
BEGINSTEREOGROUP :
RDKit::MolPickler
BEGINWEDGE :
RDKit::Bond
BIASCHISQUARE :
RDInfoTheory::InfoBitRanker
BIASENTROPY :
RDInfoTheory::InfoBitRanker
BOND_BEGATOMIDX :
RDKit::MolPickler
BOND_DIR :
RDKit::MolPickler
BOND_ENDATOMIDX :
RDKit::MolPickler
BOND_INDEX :
RDKit::MolPickler
BOND_TYPE :
RDKit::MolPickler
BRENK :
RDKit::FilterCatalogParams
- c -
CENTROID :
RDPickers::HierarchicalClusterPicker
CHEMBL :
RDKit::FilterCatalogParams
CHEMBL_BMS :
RDKit::FilterCatalogParams
CHEMBL_Dundee :
RDKit::FilterCatalogParams
CHEMBL_Glaxo :
RDKit::FilterCatalogParams
CHEMBL_Inpharmatica :
RDKit::FilterCatalogParams
CHEMBL_LINT :
RDKit::FilterCatalogParams
CHEMBL_MLSMR :
RDKit::FilterCatalogParams
CHEMBL_SureChEMBL :
RDKit::FilterCatalogParams
CHI_ALLENE :
RDKit::Atom
CHI_OCTAHEDRAL :
RDKit::Atom
CHI_OTHER :
RDKit::Atom
CHI_SQUAREPLANAR :
RDKit::Atom
CHI_TETRAHEDRAL :
RDKit::Atom
CHI_TETRAHEDRAL_CCW :
RDKit::Atom
CHI_TETRAHEDRAL_CW :
RDKit::Atom
CHI_TRIGONALBIPYRAMIDAL :
RDKit::Atom
CHI_UNSPECIFIED :
RDKit::Atom
CHISQUARE :
RDInfoTheory::InfoBitRanker
CISTRANS :
RDDepict::EmbeddedAtom
CLINK :
RDPickers::HierarchicalClusterPicker
CRIPPEN :
RDKit::MolAlign::O3A
- d -
DATIVE :
RDKit::Bond
DATIVEL :
RDKit::Bond
DATIVEONE :
RDKit::Bond
DATIVER :
RDKit::Bond
DOUBLE :
RDKit::Bond
DUBIOUS_STEREO_REMOVED :
RDKit::StructureCheck::StructChecker
- e -
EIGHTBITVALUE :
RDKit::DiscreteValueVect
EITHER_WARNING :
RDKit::StructureCheck::StructChecker
EITHERDOUBLE :
RDKit::Bond
END_ATOM_MONOMER :
RDKit::MolPickler
ENDAGENTS :
RDKit::ReactionPickler
ENDATOM :
RDKit::MolPickler
ENDBOND :
RDKit::MolPickler
ENDDOWNRIGHT :
RDKit::Bond
ENDMOL :
RDKit::MolPickler
ENDPRODUCTS :
RDKit::ReactionPickler
ENDPROPS :
RDKit::MolPickler
,
RDKit::ReactionPickler
ENDQUERY :
RDKit::MolPickler
ENDREACTANTS :
RDKit::ReactionPickler
ENDREACTION :
RDKit::ReactionPickler
ENDSSSPARAMS :
RDKit::ReactionPickler
ENDSSSR :
RDKit::MolPickler
ENDUPRIGHT :
RDKit::Bond
ENTROPY :
RDInfoTheory::InfoBitRanker
- f -
FIVEANDAHALF :
RDKit::Bond
FOURANDAHALF :
RDKit::Bond
FOURBITVALUE :
RDKit::DiscreteValueVect
FRAGMENTS_FOUND :
RDKit::StructureCheck::StructChecker
- g -
GOWER :
RDPickers::HierarchicalClusterPicker
- h -
HEXTUPLE :
RDKit::Bond
HYDROGEN :
RDKit::Bond
- i -
INVALID_TAG :
RDKit::MolPickler
IONIC :
RDKit::Bond
- k -
KEKULE_ALL :
RDKit::ResonanceMolSupplier
- m -
MCQUITTY :
RDPickers::HierarchicalClusterPicker
MMFF94 :
RDKit::MolAlign::O3A
- n -
NIH :
RDKit::FilterCatalogParams
NO_CHANGE :
RDKit::StructureCheck::StructChecker
NONE :
RDKit::Bond
num :
RDCatalog::HierarchCatalog< entryType, paramType, orderType >::vertex_entry_t
- o -
ONEANDAHALF :
RDKit::Bond
ONEBITVALUE :
RDKit::DiscreteValueVect
OTHER :
RDKit::Atom
,
RDKit::AtomMonomerInfo
,
RDKit::Bond
- p -
PAINS :
RDKit::FilterCatalogParams
PAINS_A :
RDKit::FilterCatalogParams
PAINS_B :
RDKit::FilterCatalogParams
PAINS_C :
RDKit::FilterCatalogParams
PDBRESIDUE :
RDKit::AtomMonomerInfo
- q -
QUADRUPLE :
RDKit::Bond
QUERY_AND :
RDKit::MolPickler
QUERY_ATOMRING :
RDKit::MolPickler
QUERY_BOOL :
RDKit::MolPickler
QUERY_EQUALS :
RDKit::MolPickler
QUERY_GREATER :
RDKit::MolPickler
QUERY_GREATEREQUAL :
RDKit::MolPickler
QUERY_ISNEGATED :
RDKit::MolPickler
QUERY_LESS :
RDKit::MolPickler
QUERY_LESSEQUAL :
RDKit::MolPickler
QUERY_NULL :
RDKit::MolPickler
QUERY_NUMCHILDREN :
RDKit::MolPickler
QUERY_OR :
RDKit::MolPickler
QUERY_RANGE :
RDKit::MolPickler
QUERY_RECURSIVE :
RDKit::MolPickler
QUERY_SET :
RDKit::MolPickler
QUERY_TYPELABEL :
RDKit::MolPickler
QUERY_VALUE :
RDKit::MolPickler
QUERY_XOR :
RDKit::MolPickler
QUINTUPLE :
RDKit::Bond
- r -
RECHARGED :
RDKit::StructureCheck::StructChecker
RING :
RDDepict::EmbeddedAtom
- s -
S :
RDKit::Atom
SINGLE :
RDKit::Bond
SIXTEENBITVALUE :
RDKit::DiscreteValueVect
SIZE_CHECK_FAILED :
RDKit::StructureCheck::StructChecker
SLINK :
RDPickers::HierarchicalClusterPicker
SP :
RDKit::Atom
SP2 :
RDKit::Atom
SP2D :
RDKit::Atom
SP3 :
RDKit::Atom
SP3D :
RDKit::Atom
SP3D2 :
RDKit::Atom
STEREO_ERROR :
RDKit::StructureCheck::StructChecker
STEREO_FORCED_BAD :
RDKit::StructureCheck::StructChecker
STEREO_TRANSFORMED :
RDKit::StructureCheck::StructChecker
STEREOANY :
RDKit::Bond
STEREOCIS :
RDKit::Bond
STEREOE :
RDKit::Bond
STEREONONE :
RDKit::Bond
STEREOTRANS :
RDKit::Bond
STEREOZ :
RDKit::Bond
- t -
TAUTOMER_TRANSFORMED :
RDKit::StructureCheck::StructChecker
TEMPLATE_TRANSFORMED :
RDKit::StructureCheck::StructChecker
THREEANDAHALF :
RDKit::Bond
THREECENTER :
RDKit::Bond
TRANSFORMED :
RDKit::StructureCheck::StructChecker
TRANSFORMED_SET :
RDKit::StructureCheck::StructChecker
TRIPLE :
RDKit::Bond
TWOANDAHALF :
RDKit::Bond
TWOBITVALUE :
RDKit::DiscreteValueVect
- u -
UNCONSTRAINED_ANIONS :
RDKit::ResonanceMolSupplier
UNCONSTRAINED_CATIONS :
RDKit::ResonanceMolSupplier
UNKNOWN :
RDKit::AtomMonomerInfo
,
RDKit::Bond
UNSPECIFIED :
RDDepict::EmbeddedAtom
,
RDKit::Atom
,
RDKit::Bond
UPGMA :
RDPickers::HierarchicalClusterPicker
- v -
VERSION :
RDKit::MolPickler
,
RDKit::ReactionPickler
- w -
WARD :
RDPickers::HierarchicalClusterPicker
- x -
XQM_MOL :
RDKit::GeneralizedSubstruct::ExtendedQueryMol
XQM_MOLBUNDLE :
RDKit::GeneralizedSubstruct::ExtendedQueryMol
XQM_TAUTOMERBUNDLE :
RDKit::GeneralizedSubstruct::ExtendedQueryMol
XQM_TAUTOMERQUERY :
RDKit::GeneralizedSubstruct::ExtendedQueryMol
- z -
ZERO :
RDKit::Bond
ZINC :
RDKit::FilterCatalogParams
Generated on Fri Jan 19 2024 20:49:31 for RDKit by
1.9.8