RDKit: Class Members

| RDKit Open-source cheminformatics and machine learning.

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Here is a list of all class members with links to the classes they belong to:

### - a -

- a : RDKit::RDTypeTag::detail::Value
- A_i : ForceFields::MMFF::MMFFVdW
- a_ij : ForceFields::MMFF::MMFFHerschbachLaurie
- accumulateVotes() : RDInfoTheory::InfoBitRanker
- AcidicAtoms : RDKit::StructureCheck::StructCheckerOptions
- AcidityLimit : RDKit::StructureCheck::StructCheckerOptions
- add() : RDKit::FMCS::DuplicatedSeedCache , RDKit::FMCS::SeedSet , RDKit::FMCS::SubstructureCache , RDKit::RGroupDecomposition
- addAgentTemplate() : RDKit::ChemicalReaction
- addAtom() : RDKit::FMCS::DuplicatedSeedCache::TKey , RDKit::FMCS::Graph , RDKit::FMCS::Seed , RDKit::RWMol
- addBinary() : RDKit::CachedMolHolder
- addBond() : RDKit::FMCS::DuplicatedSeedCache::TKey , RDKit::FMCS::Graph , RDKit::FMCS::Seed , RDKit::RWMol
- addCatalog() : RDKit::FilterCatalogParams
- addChild() : Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > , RDKit::FilterHierarchyMatcher
- addConformer() : RDKit::ROMol
- addConformersToMol() : RDKit::Trajectory
- addEdge() : RDCatalog::HierarchCatalog< entryType, paramType, orderType >
- addEntry() : RDCatalog::Catalog< entryType, paramType > , RDCatalog::HierarchCatalog< entryType, paramType, orderType > , RDCatalog::LinearCatalog< entryType, orderType > , RDKit::FilterCatalog
- addFeatureDef() : RDKit::MolChemicalFeatureFactory
- addFingerprint() : RDKit::FPHolderBase
- addFragsFromMol() : RDKit::FragCatGenerator
- additionalAtomLabelPadding : RDKit::MolDrawOptions
- addMol() : RDKit::CachedMolHolder , RDKit::CachedSmilesMolHolder , RDKit::CachedTrustedSmilesMolHolder , RDKit::FPHolderBase , RDKit::MolBundle , RDKit::MolHolder , RDKit::MolHolderBase , RDKit::SubstructLibrary
- addNonRingAtom() : RDDepict::EmbeddedFrag
- addPattern() : RDKit::ExclusionList
- addPoint() : RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- addProductTemplate() : RDKit::ChemicalReaction
- addReactantTemplate() : RDKit::ChemicalReaction
- addReader() : RDKit::MultiFPBReader
- addRing() : RDKit::RingInfo
- addSmiles() : RDKit::CachedSmilesMolHolder , RDKit::CachedTrustedSmilesMolHolder
- addSnapshot() : RDKit::Trajectory
- addTargetBondRingsIndeces() : RDKit::FMCS::RingMatchTableSet
- adjustDegree : RDKit::MolOps::AdjustQueryParameters
- adjustDegreeFlags : RDKit::MolOps::AdjustQueryParameters
- adjustHeavyDegree : RDKit::MolOps::AdjustQueryParameters
- adjustHeavyDegreeFlags : RDKit::MolOps::AdjustQueryParameters
- AdjustQueryParameters() : RDKit::MolOps::AdjustQueryParameters
- adjustRingCount : RDKit::MolOps::AdjustQueryParameters
- adjustRingCountFlags : RDKit::MolOps::AdjustQueryParameters
- agentWeight : RDKit::ReactionFingerprintParams
- aid : RDDepict::EmbeddedAtom
- ALIAS_CONVERSION_FAILED : RDKit::StructureCheck::StructChecker
- align() : RDKit::MolAlign::O3A
- alignment : RDKit::RGroupDecompositionParameters
- ALL : RDKit::FilterCatalogParams
- ALLOW_CHARGE_SEPARATION : RDKit::ResonanceMolSupplier
- ALLOW_INCOMPLETE_OCTETS : RDKit::ResonanceMolSupplier
- allowCXSMILES : RDKit::SmilesParserParams
- Alpha : RDKit::StructureCheck::StructCheckerOptions
- alpha_i : ForceFields::MMFF::MMFFVdW
- alpha_inc_used : RDKit::StructureCheck::IncEntry
- AlphaInc : RDKit::StructureCheck::IncEntry
- AlphaPathTable : RDKit::StructureCheck::StructCheckerOptions
- And() : RDKit::FilterMatchOps::And
- AndQuery() : Queries::AndQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- angle : RDDepict::EmbeddedAtom
- AngleBendContrib() : ForceFields::MMFF::AngleBendContrib , ForceFields::UFF::AngleBendContrib
- AngleConstraintContrib() : ForceFields::MMFF::AngleConstraintContrib , ForceFields::UFF::AngleConstraintContrib
- angleTo() : RDGeom::Point2D , RDGeom::Point3D , RDGeom::PointND
- annotateProperties() : RDKit::Descriptors::Properties
- append() : RDKit::MolAlign::O3AConstraintVect
- ApplyMask : RDKit::RDValue
- ApplyPtrMask : RDKit::RDValue
- applyTautomer() : RDKit::StructureCheck::StructCheckTautomer
- argless() : Rankers::argless< T >
- arom : ForceFields::MMFF::MMFFProp
- AROMATIC : RDKit::Bond
- AromaticAtomIterator_() : RDKit::AromaticAtomIterator_< Atom_, Mol_ >
- aromatizeIfPossible : RDKit::MolOps::AdjustQueryParameters
- assign() : RDNumeric::Matrix< TYPE > , RDNumeric::Vector< TYPE >
- at() : RDKit::FMCS::TArray2D< T >
- atEnd() : RDKit::ForwardSDMolSupplier , RDKit::MolSupplier , RDKit::PDBMolSupplier , RDKit::ResonanceMolSupplier , RDKit::SDMolSupplier , RDKit::SmilesMolSupplier , RDKit::TDTMolSupplier
- atno : ForceFields::MMFF::MMFFProp
- Atom() : RDKit::Atom
- atom : RDKit::Canon::canon_atom , RDKit::Canon::MolStackUnion
- atom1Label : RDKit::MolFragmenter::FragmenterBondType
- atom1Type : RDKit::MolFragmenter::FragmenterBondType
- atom2Label : RDKit::MolFragmenter::FragmenterBondType
- atom2Type : RDKit::MolFragmenter::FragmenterBondType
- 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
- ATOM_SPTR : RDKit::Atom
- AtomAcidity : RDKit::StructureCheck::StructCheckerOptions
- atomColourPalette : RDKit::MolDrawOptions
- AtomCompareCalls : RDKit::FMCS::ExecStatistics
- AtomCompareFunctor() : RDKit::Canon::AtomCompareFunctor
- AtomCompareParameters : RDKit::MCSParameters
- atomCoords() : RDKit::MolDraw2D
- AtomFunctorCalls : RDKit::FMCS::ExecStatistics
- atomicData() : RDKit::atomicData
- AtomicNum() : RDKit::atomicData
- AtomIterator_() : RDKit::AtomIterator_< Atom_, Mol_ >
- atomLabelDeuteriumTritium : RDKit::MolDrawOptions
- atomLabels : RDKit::MolDrawOptions
- AtomMatchTable : RDKit::FMCS::Target
- AtomMonomerInfo() : RDKit::AtomMonomerInfo
- AtomMonomerType : RDKit::AtomMonomerInfo
- atomPairs : RDKit::FilterMatch
- AtomPDBResidueInfo() : RDKit::AtomPDBResidueInfo
- AtomPtrContainer : RDKit::MolChemicalFeature
- AtomPtrContainer_CI : RDKit::MolChemicalFeature
- atomRegions : RDKit::MolDrawOptions
- AtomRingQuery() : RDKit::AtomRingQuery
- atomRings() : RDKit::RingInfo
- Atoms : RDKit::FMCS::MolFragment , RDKit::StructureCheck::Neighbourhood
- AtomsIdx : RDKit::FMCS::MolFragment
- AtomSymbol : RDKit::StructureCheck::AugmentedAtom , RDKit::StructureCheck::IncEntry , RDKit::StructureCheck::Ligand
- atomSyms() : RDKit::MolDraw2D
- AtomTyper : RDKit::MCSParameters
- AtomTypeScheme : RDKit::MolAlign::O3A
- AttribType() : RDKit::SLNParse::AttribType
- AugmentedAtom() : RDKit::StructureCheck::AugmentedAtom
- AugmentedAtomPairs : RDKit::StructureCheck::StructCheckerOptions