RDKit: Class Members - Functions

| RDKit Open-source cheminformatics and machine learning.

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

### - a -

- AbbreviationMatch() : RDKit::Abbreviations::AbbreviationMatch
- accumulateVotes() : RDInfoTheory::InfoBitRanker
- AcidBaseCatalogEntry() : RDKit::MolStandardize::AcidBaseCatalogEntry
- AcidBaseCatalogParams() : RDKit::MolStandardize::AcidBaseCatalogParams
- add() : RDKit::CIPLabeler::Node, RDKit::CIPLabeler::PairList, RDKit::CIPLabeler::Rules, RDKit::FMCS::DuplicatedSeedCache, RDKit::FMCS::SeedSet, RDKit::FMCS::SubstructureCache, RDKit::RGroupData, RDKit::RGroupDecompData::UsedLabels, RDKit::RGroupDecomposition
- addAgentTemplate() : RDKit::ChemicalReaction
- addAll() : RDKit::CIPLabeler::PairList
- addAtom() : RDKit::FMCS::DuplicatedSeedCache::TKey, RDKit::FMCS::Graph, RDKit::FMCS::Seed, RDKit::RWMol
- addAtoms() : RDKit::RGroupDecompData
- addAtomWithBookmark() : RDKit::SubstanceGroup
- addAtomWithIdx() : RDKit::SubstanceGroup
- addAttachPoint() : RDKit::SubstanceGroup
- addBinary() : RDKit::CachedMolHolder
- addBond() : RDKit::FMCS::DuplicatedSeedCache::TKey, RDKit::FMCS::Graph, RDKit::FMCS::Seed, RDKit::RWMol
- addBondWithBookmark() : RDKit::SubstanceGroup
- addBondWithIdx() : RDKit::SubstanceGroup
- addBracket() : RDKit::SubstanceGroup
- addCatalog() : RDKit::FilterCatalogParams
- addChild() : Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >, RDKit::FilterHierarchyMatcher
- addConformer() : RDKit::ROMol
- addConformersToMol() : RDKit::Trajectory
- addContrib() : DistGeom::ChiralViolationContribs, DistGeom::DistViolationContribs, DistGeom::FourthDimContribs, ForceFields::AngleConstraintContribs, ForceFields::CrystalFF::TorsionAngleContribs, ForceFields::DistanceConstraintContribs, ForceFields::UFF::InversionContribs
- addCore() : RDKit::RGroupDecompData
- addCoreUserLabels() : RDKit::RGroupDecompData
- addCState() : RDKit::SubstanceGroup
- addCustomPropHandler() : RDKit::MolPickler
- addDummyAtomsToUnlabelledCoreAtoms() : RDKit::RGroupDecompositionParameters
- addEdge() : RDCatalog::HierarchCatalog< entryType, paramType, orderType >
- addEntry() : RDCatalog::Catalog< entryType, paramType >, RDCatalog::HierarchCatalog< entryType, paramType, orderType >, RDKit::FilterCatalog
- addFeatureDef() : RDKit::MolChemicalFeatureFactory
- addFingerprint() : RDKit::FPHolderBase
- addFragsFromMol() : RDKit::FragCatGenerator
- addKey() : RDKit::KeyFromPropHolder, RDKit::KeyHolderBase
- addMol() : RDKit::CachedMolHolder, RDKit::CachedSmilesMolHolder, RDKit::CachedTrustedSmilesMolHolder, RDKit::FixedMolSizeMolBundle, RDKit::FPHolderBase, RDKit::KeyFromPropHolder, RDKit::KeyHolderBase, RDKit::MolBundle, RDKit::MolHolder, RDKit::MolHolderBase, RDKit::SubstructLibrary
- addMoleculeMetadata() : RDKit::MolDraw2DSVG
- addNode() : RDKit::CIPLabeler::Digraph
- addNoLineArcs() : RDKit::MolDraw2D_detail::DrawMolMCHLasso
- addNonRingAtom() : RDDepict::EmbeddedFrag
- addParentAtomWithBookmark() : RDKit::SubstanceGroup
- addParentAtomWithIdx() : RDKit::SubstanceGroup
- addPattern() : RDKit::ExclusionList
- addPoint() : RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- addProductTemplate() : RDKit::ChemicalReaction
- addReactantTemplate() : RDKit::ChemicalReaction
- addReactionToPool() : RDKit::SynthonSpaceSearch::SynthonSpace
- addReader() : RDKit::MultiFPBReader
- addRgroupData() : RDKit::VarianceDataForLabel
- addRing() : RDKit::RingInfo
- addRingSystemTemplates() : RDDepict::CoordinateTemplates
- addSgroupsToPtree() : RDKit::MarvinMolBase
- addSmiles() : RDKit::CachedSmilesMolHolder, RDKit::CachedTrustedSmilesMolHolder
- addSnapshot() : RDKit::Trajectory
- addSynthon() : RDKit::SynthonSpaceSearch::SynthonSet
- addSynthonToPool() : RDKit::SynthonSpaceSearch::SynthonSpace
- addTerm() : ForceFields::MMFF::AngleBendContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::EleContrib, ForceFields::MMFF::NonbondedContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::MMFF::VdWContrib
- addVarianceData() : RDKit::FingerprintVarianceScoreData
- adjustBondEndsForLabels() : RDKit::MolDraw2D_detail::DrawMol
- adjustBondsOnSolidWedgeEnds() : RDKit::MolDraw2D_detail::DrawMol
- adjustColons() : RDKit::MolDraw2D_detail::AtomSymbol
- adjustLineEndForHighlight() : RDKit::MolDraw2D_detail::DrawMolMCHCircleAndLine
- adjustLineForString() : RDKit::MolDraw2D_detail::DrawText
- AdjustQueryParameters() : RDKit::MolOps::AdjustQueryParameters
- adjustStringRectsForSuperSubScript() : RDKit::MolDraw2D_detail::DrawText
- adjustToRemovedAtom() : RDKit::SubstanceGroup
- adjustToRemovedBond() : RDKit::SubstanceGroup
- align() : RDKit::MolAlign::O3A
- alignString() : RDKit::MolDraw2D_detail::DrawText, RDKit::MolDraw2D_detail::DrawTextNotFT
- allocateAtomCounts() : RDKit::AdditionalOutput
- allocateAtomsPerBit() : RDKit::AdditionalOutput
- allocateAtomToBits() : RDKit::AdditionalOutput
- allocateBitInfoMap() : RDKit::AdditionalOutput
- allocateBitPaths() : RDKit::AdditionalOutput
- AllowedAtomsValidation() : RDKit::MolStandardize::AllowedAtomsValidation
- And() : RDKit::FilterMatchOps::And
- AndQuery() : Queries::AndQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- AngleBendContrib() : ForceFields::MMFF::AngleBendContrib, ForceFields::UFF::AngleBendContrib
- AngleConstraintContrib() : ForceFields::AngleConstraintContrib
- AngleConstraintContribs() : ForceFields::AngleConstraintContribs
- AngleConstraintContribsParams() : ForceFields::AngleConstraintContribsParams
- angleTo() : Point2D, RDGeom::Point2D, RDGeom::Point3D, RDGeom::PointND
- annotateProperties() : RDKit::Descriptors::Properties
- AnyOverLappingAtoms() : RDKit::MarvinMolBase
- append() : RDKit::MolAlign::O3AConstraintVect, RDKit::MolStandardize::PipelineResult
- applyTautomer() : RDKit::StructureCheck::StructCheckTautomer
- areAtomsInSameRing() : RDKit::RingInfo
- areAtomsInSameRingOfSize() : RDKit::RingInfo
- areBondsInSameRing() : RDKit::RingInfo
- areBondsInSameRingOfSize() : RDKit::RingInfo
- areRingsFused() : RDKit::RingInfo
- AromaticAtomIterator_() : RDKit::AromaticAtomIterator_< Atom_, Mol_ >
- assertValidTemplate() : RDDepict::CoordinateTemplates
- assessRingFormers() : RDKit::SynthonSpaceSearch::SynthonSet
- assign() : RDNumeric::Matrix< TYPE >, RDNumeric::Vector< TYPE >
- assignConnectorsUsed() : RDKit::SynthonSpaceSearch::SynthonSet
- at() : RDKit::FMCS::TArray2D< T >, RDKit::MolStandardize::TautomerEnumeratorResult
- atEnd() : RDKit::ResonanceMolSupplier, RDKit::v1::MolSupplier, RDKit::v2::FileParsers::ForwardSDMolSupplier, RDKit::v2::FileParsers::MolSupplier, RDKit::v2::FileParsers::SDMolSupplier, RDKit::v2::FileParsers::SmilesMolSupplier, RDKit::v2::FileParsers::TDTMolSupplier
- Atom() : RDKit::Atom
- atomBonds() : RDKit::ROMol
- AtomCompareFunctor() : RDKit::Canon::AtomCompareFunctor
- atomCoords() : RDKit::MolDraw2D
- AtomCoordsMatchFunctor() : RDKit::AtomCoordsMatchFunctor
- AtomFlipper() : RDKit::EnumerateStereoisomers::details::AtomFlipper
- atomicData() : RDKit::atomicData
- AtomicNum() : RDKit::atomicData
- AtomIterator_() : RDKit::AtomIterator_< Atom_, Mol_ >
- AtomKekulizeException() : RDKit::AtomKekulizeException
- atomMembers() : RDKit::RingInfo
- AtomMonomerInfo() : RDKit::AtomMonomerInfo
- atomNeighbors() : RDKit::ROMol
- AtomPairArguments() : RDKit::AtomPair::AtomPairArguments
- AtomPairAtomEnv() : RDKit::AtomPair::AtomPairAtomEnv< OutputType >
- AtomPairAtomInvGenerator() : RDKit::AtomPair::AtomPairAtomInvGenerator
- AtomPDBResidueInfo() : RDKit::AtomPDBResidueInfo
- atomRefInAtoms() : RDKit::MarvinMolBase
- AtomRingQuery() : RDKit::AtomRingQuery
- atomRings() : RDKit::RingInfo
- atomRingSizes() : RDKit::RingInfo
- atoms() : RDKit::CIPLabeler::CIPMol, RDKit::ROMol
- AtomSanitizeException() : RDKit::AtomSanitizeException
- AtomSymbol() : RDKit::MolDraw2D_detail::AtomSymbol
- atomSyms() : RDKit::MolDraw2D
- AtomValenceException() : RDKit::AtomValenceException
- AtropisomerBond() : RDKit::CIPLabeler::AtropisomerBond
- AtropisomerFlipper() : RDKit::EnumerateStereoisomers::details::AtropisomerFlipper
- AttribType() : RDKit::SLNParse::AttribType
- AugmentedAtom() : RDKit::StructureCheck::AugmentedAtom
- autoGetLabels() : RDKit::RGroupDecompositionParameters