RDKit: Class Members - Functions

| RDKit Open-source cheminformatics and machine learning.

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### - a -

- accumulateVotes() : RDInfoTheory::InfoBitRanker
- 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
- 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
- AdjustQueryParameters() : RDKit::MolOps::AdjustQueryParameters
- align() : RDKit::MolAlign::O3A
- And() : RDKit::FilterMatchOps::And
- AndQuery() : Queries::AndQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- 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
- applyTautomer() : RDKit::StructureCheck::StructCheckTautomer
- argless() : Rankers::argless< T >
- AromaticAtomIterator_() : RDKit::AromaticAtomIterator_< Atom_, Mol_ >
- 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
- Atom() : RDKit::Atom
- AtomCompareFunctor() : RDKit::Canon::AtomCompareFunctor
- atomCoords() : RDKit::MolDraw2D
- atomicData() : RDKit::atomicData
- AtomicNum() : RDKit::atomicData
- AtomIterator_() : RDKit::AtomIterator_< Atom_, Mol_ >
- AtomMonomerInfo() : RDKit::AtomMonomerInfo
- AtomPDBResidueInfo() : RDKit::AtomPDBResidueInfo
- AtomRingQuery() : RDKit::AtomRingQuery
- atomRings() : RDKit::RingInfo
- atomSyms() : RDKit::MolDraw2D
- AttribType() : RDKit::SLNParse::AttribType
- AugmentedAtom() : RDKit::StructureCheck::AugmentedAtom