Here is a list of all class members with links to the classes they belong to:
- g -
- g
: RDKit::DrawColour
- G_i
: ForceFields::MMFF::MMFFVdW
- GasteigerParams()
: RDKit::GasteigerParams
- gather()
: ForceFields::ForceField
- generateNext()
: RDKit::FMCS::Composition2N
- get()
: RDKit::MolAlign::MolHistogram
- getAbundanceForIsotope()
: RDKit::PeriodicTable
- getActiveAtom()
: RDKit::RWMol
- getActiveConformer()
: RDKit::MolChemicalFeature
- getAgents()
: RDKit::ChemicalReaction
- getAllAtomsWithBookmark()
: RDKit::ROMol
- getAllBondsWithBookmark()
: RDKit::ROMol
- getAltLoc()
: RDKit::AtomPDBResidueInfo
- getAtIdx()
: RDKit::RecursiveStructureQuery
- getAtomBonds()
: RDKit::ROMol
- getAtomBookmarks()
: RDKit::ROMol
- getAtomConjGrpIdx()
: RDKit::ResonanceMolSupplier
- getAtomCoords()
: RDKit::MolDraw2D
- getAtomDegree()
: RDKit::ROMol
- getAtomicNum()
: RDKit::Atom
- getAtomicNumber()
: RDKit::PeriodicTable
- getAtomicWeight()
: RDKit::PeriodicTable
- getAtomIdx()
: RDKit::AtomSanitizeException
- getAtomIndices()
: RDKit::KekulizeException
- getAtomInvariants()
: RDKit::AtomInvariantsGenerator
, RDKit::AtomPair::AtomPairAtomInvGenerator
, RDKit::MorganFingerprint::MorganAtomInvGenerator
, RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator
, RDKit::RDKitFP::RDKitFPAtomInvGenerator
- getAtomMapNum()
: RDKit::Atom
- getAtomNeighbors()
: RDKit::ROMol
- getAtomPos()
: RDKit::Conformer
- getAtoms()
: RDKit::MolChemicalFeature
, RDKit::StereoGroup
, RDKit::SubstanceGroup
- getAtomWithBookmark()
: RDKit::ROMol
- getAtomWithIdx()
: RDKit::ROMol
- getAttachPoints()
: RDKit::SubstanceGroup
- getAvailableProperties()
: RDKit::Descriptors::Properties
- getBeginAtom()
: RDKit::Bond
- getBeginAtomIdx()
: RDKit::Bond
- getBit()
: BitVect
, ExplicitBitVect
, SparseBitVect
- getBitId()
: RDCatalog::CatalogEntry
, RDKit::AtomEnvironment< OutputType >
, RDKit::AtomPair::AtomPairAtomEnv< OutputType >
, RDKit::MorganFingerprint::MorganAtomEnv< OutputType >
, RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >
, RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType >
- getBitSet()
: RDKit::FMCS::Composition2N
, SparseBitVect
- getBondBetweenAtoms()
: RDKit::ROMol
- getBondBookmarks()
: RDKit::ROMol
- getBondConjGrpIdx()
: RDKit::ResonanceMolSupplier
- getBondDir()
: RDKit::Bond
- getBondInvariants()
: RDKit::BondInvariantsGenerator
, RDKit::MorganFingerprint::MorganBondInvGenerator
- getBonds()
: RDKit::SubstanceGroup
- getBondType()
: RDKit::Bond
, RDKit::SubstanceGroup
- getBondTypeAsDouble()
: RDKit::Bond
- getBondWithBookmark()
: RDKit::ROMol
- getBondWithIdx()
: RDKit::ROMol
- getBoxNx()
: RDDepict::EmbeddedFrag
- getBoxNy()
: RDDepict::EmbeddedFrag
- getBoxPx()
: RDDepict::EmbeddedFrag
- getBoxPy()
: RDDepict::EmbeddedFrag
- getBrackets()
: RDKit::SubstanceGroup
- getBytes()
: RDKit::FPBReader
- getCatalogParams()
: RDCatalog::Catalog< entryType, paramType >
- getCatalogs()
: RDKit::FilterCatalogParams
- getChainId()
: RDKit::AtomPDBResidueInfo
- GetCharges()
: MolData3Ddescriptors
- getChiralTag()
: RDKit::Atom
- getCol()
: RDNumeric::Matrix< TYPE >
, RDNumeric::SymmMatrix< TYPE >
- getConformer()
: RDKit::ROMol
- getContainingNeighbors()
: RDKit::FPBReader
, RDKit::MultiFPBReader
- getCorrBitList()
: RDInfoTheory::BitCorrMatGenerator
- getCorrMat()
: RDInfoTheory::BitCorrMatGenerator
- getCost()
: RDKit::MolAlign::LAP
- getCountFingerprint()
: RDKit::FingerprintGenerator< OutputType >
- getCStates()
: RDKit::SubstanceGroup
- GetCustomAtomProp()
: MolData3Ddescriptors
- getCustomPropHandlers()
: RDKit::MolPickler
- getData()
: RDKit::Dict
, RDKit::DiscreteValueVect
, RDNumeric::Matrix< TYPE >
, RDNumeric::SymmMatrix< TYPE >
, RDNumeric::Vector< TYPE >
- getDataFunc
: Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
- getDataSize()
: RDNumeric::Matrix< TYPE >
, RDNumeric::SymmMatrix< TYPE >
- getDefaultPickleProperties()
: RDKit::MolPickler
- getDefaultValence()
: RDKit::PeriodicTable
- getDegree()
: RDKit::Atom
- getDescription()
: Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
, RDCatalog::CatalogEntry
, RDKit::FilterCatalogEntry
, RDKit::FragCatalogEntry
, RDKit::MolCatalogEntry
- getDict()
: RDKit::RDProps
- getDirs()
: RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
, RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- getDiscrims()
: RDKit::FragCatalogEntry
- getDist()
: RDKit::DiscreteDistMat
- getDownEntryList()
: RDCatalog::HierarchCatalog< entryType, paramType, orderType >
- getDrawCoords()
: RDKit::MolDraw2D
- getDrawingText()
: RDKit::MolDraw2DCairo
, RDKit::MolDraw2DSVG
- getEdges()
: RDKit::ROMol
- getElementSymbol()
: RDKit::PeriodicTable
- GetEmbeddedAtom()
: RDDepict::EmbeddedFrag
- GetEmbeddedAtoms()
: RDDepict::EmbeddedFrag
- getEndAtom()
: RDKit::Bond
- getEndAtomIdx()
: RDKit::Bond
- getEndsOpen()
: Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- getEnergy()
: DistGeom::ChiralViolationContrib
, DistGeom::DistViolationContrib
, DistGeom::FourthDimContrib
, ForceFields::CrystalFF::TorsionAngleContribM6
, ForceFields::ForceFieldContrib
, ForceFields::MMFF::AngleBendContrib
, ForceFields::MMFF::AngleConstraintContrib
, ForceFields::MMFF::BondStretchContrib
, ForceFields::MMFF::DistanceConstraintContrib
, ForceFields::MMFF::EleContrib
, ForceFields::MMFF::OopBendContrib
, ForceFields::MMFF::PositionConstraintContrib
, ForceFields::MMFF::StretchBendContrib
, ForceFields::MMFF::TorsionAngleContrib
, ForceFields::MMFF::TorsionConstraintContrib
, ForceFields::MMFF::VdWContrib
, ForceFields::UFF::AngleBendContrib
, ForceFields::UFF::AngleConstraintContrib
, ForceFields::UFF::BondStretchContrib
, ForceFields::UFF::DistanceConstraintContrib
, ForceFields::UFF::InversionContrib
, ForceFields::UFF::PositionConstraintContrib
, ForceFields::UFF::TorsionAngleContrib
, ForceFields::UFF::TorsionConstraintContrib
, ForceFields::UFF::vdWContrib
, RDKit::Snapshot
- getEntriesOfOrder()
: RDCatalog::HierarchCatalog< entryType, paramType, orderType >
- getEntry()
: RDKit::FilterCatalog
- getEntryWithBitId()
: RDCatalog::HierarchCatalog< entryType, paramType, orderType >
- getEntryWithIdx()
: RDCatalog::Catalog< entryType, paramType >
, RDCatalog::HierarchCatalog< entryType, paramType, orderType >
, RDKit::FilterCatalog
- getEnumerator()
: RDKit::EnumerateLibraryBase
- getEnvironments()
: RDKit::AtomEnvironmentGenerator< OutputType >
, RDKit::AtomPair::AtomPairEnvGenerator< OutputType >
, RDKit::MorganFingerprint::MorganEnvGenerator< OutputType >
, RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType >
, RDKit::TopologicalTorsion::TopologicalTorsionEnvGenerator< OutputType >
- getEOFHitOnRead()
: RDKit::ForwardSDMolSupplier
- GetEState()
: MolData3Ddescriptors
- GetEState2()
: MolData3Ddescriptors
- getExplicitValence()
: RDKit::Atom
- getExpression()
: Invar::Invariant
- getFactory()
: RDKit::MolChemicalFeature
- getFamily()
: ChemicalFeatures::ChemicalFeature
, ChemicalFeatures::FreeChemicalFeature
, RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
, RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
, RDKit::MolChemicalFeature
, RDKit::MolChemicalFeatureDef
- getFeatDef()
: RDKit::MolChemicalFeature
- getFeaturesForMol()
: RDKit::MolChemicalFeatureFactory
- getFile()
: Invar::Invariant
- getFilterMatches()
: RDKit::FilterCatalog
, RDKit::FilterCatalogEntry
- getFingerprint()
: RDKit::FingerprintGenerator< OutputType >
, RDKit::FPHolderBase
- getFingerprints()
: RDKit::FPHolderBase
, RDKit::SubstructLibrary
- getFirstMatch()
: RDKit::FilterCatalog
- getForceV3000()
: RDKit::SDWriter
- getFormalCharge()
: RDKit::Atom
- getFP()
: RDKit::FPBReader
- getFPForMol()
: RDKit::FragFPGenerator
- getFpHolder()
: RDKit::SubstructLibrary
- getFPIdsInCountRange()
: RDKit::FPBReader
- getFPLength()
: RDCatalog::Catalog< entryType, paramType >
- getFullDescription()
: Queries::EqualityQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::GreaterEqualQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::GreaterQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::LessEqualQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::LessQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- getFuncGroup()
: RDKit::FragCatParams
, RDKit::MolStandardize::FragmentCatalogParams
- getFuncGroupMap()
: RDKit::FragCatalogEntry
- getFuncGroups()
: RDKit::FragCatParams
, RDKit::MolStandardize::FragmentCatalogParams
- getGrad()
: DistGeom::ChiralViolationContrib
, DistGeom::DistViolationContrib
, DistGeom::FourthDimContrib
, ForceFields::CrystalFF::TorsionAngleContribM6
, ForceFields::ForceFieldContrib
, ForceFields::MMFF::AngleBendContrib
, ForceFields::MMFF::AngleConstraintContrib
, ForceFields::MMFF::BondStretchContrib
, ForceFields::MMFF::DistanceConstraintContrib
, ForceFields::MMFF::EleContrib
, ForceFields::MMFF::OopBendContrib
, ForceFields::MMFF::PositionConstraintContrib
, ForceFields::MMFF::StretchBendContrib
, ForceFields::MMFF::TorsionAngleContrib
, ForceFields::MMFF::TorsionConstraintContrib
, ForceFields::MMFF::VdWContrib
, ForceFields::UFF::AngleBendContrib
, ForceFields::UFF::AngleConstraintContrib
, ForceFields::UFF::BondStretchContrib
, ForceFields::UFF::DistanceConstraintContrib
, ForceFields::UFF::InversionContrib
, ForceFields::UFF::PositionConstraintContrib
, ForceFields::UFF::TorsionAngleContrib
, ForceFields::UFF::TorsionConstraintContrib
, ForceFields::UFF::vdWContrib
- getGridIndex()
: RDGeom::UniformGrid3D
- getGridIndices()
: RDGeom::UniformGrid3D
- getGridPointIndex()
: RDGeom::Grid3D
, RDGeom::UniformGrid3D
- getGridPointLoc()
: RDGeom::Grid3D
, RDGeom::UniformGrid3D
- getGroupType()
: RDKit::StereoGroup
- getHybridization()
: RDKit::Atom
- getId()
: ChemicalFeatures::ChemicalFeature
, ChemicalFeatures::FreeChemicalFeature
, RDKit::Conformer
, RDKit::FPBReader
, RDKit::MolChemicalFeature
- getIdOfEntryWithBitId()
: RDCatalog::HierarchCatalog< entryType, paramType, orderType >
- getIdx()
: RDKit::Atom
, RDKit::Bond
- getIdxForEntry()
: RDKit::FilterCatalog
- getImplicitPropertiesFlag()
: RDKit::ChemicalReaction
- getImplicitValence()
: RDKit::Atom
- getIndexInMol()
: RDKit::SubstanceGroup
- getInsertionCode()
: RDKit::AtomPDBResidueInfo
- getIonPOL()
: Data3Ddescriptors
- getIsAromatic()
: RDKit::Atom
, RDKit::Bond
- getIsConjugated()
: RDKit::Bond
- getIsEnumerated()
: RDKit::ResonanceMolSupplier
- getIsHeteroAtom()
: RDKit::AtomPDBResidueInfo
- getIsotope()
: RDKit::Atom
- GetIState()
: MolData3Ddescriptors
- GetIStateDrag()
: MolData3Ddescriptors
- getItemText()
: RDKit::SDMolSupplier
, RDKit::SmilesMolSupplier
, RDKit::TDTMolSupplier
- getKekulize()
: RDKit::SDWriter
- getLastAtom()
: RDKit::RWMol
- getLength()
: RDKit::DiscreteValueVect
, RDKit::SparseIntVect< IndexType >
- getLine()
: Invar::Invariant
- getLoc()
: RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
, RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- getLower()
: Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- getLowerBound()
: DistGeom::BoundsMatrix
- getLowerFragLength()
: RDKit::FragCatParams
- getLowerVolumeBound()
: DistGeom::ChiralSet
- getMass()
: RDKit::Atom
- getMassForIsotope()
: RDKit::PeriodicTable
- getMatcher()
: RDKit::MorganFingerprints::ss_matcher
- getMatches()
: RDKit::ExclusionList
, RDKit::FilterCatalog
, RDKit::FilterHierarchyMatcher
, RDKit::FilterMatcherBase
, RDKit::FilterMatchOps::And
, RDKit::FilterMatchOps::Not
, RDKit::FilterMatchOps::Or
, RDKit::SmartsMatcher
, RDKit::SubstructLibrary
- getMatchFunc
: Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
- getMaxCount()
: RDKit::SmartsMatcher
- getMaxNumberAtoms()
: RDKit::FMCS::MaximumCommonSubgraph
- getMaxNumberBonds()
: RDKit::FMCS::MaximumCommonSubgraph
- getMessage()
: Invar::Invariant
- getMetalNof()
: RDKit::MolStandardize::MetalDisconnector
- getMetalNon()
: RDKit::MolStandardize::MetalDisconnector
- getMinCount()
: RDKit::SmartsMatcher
- getMMFFAngleBendParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFAngleTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFAngleType()
: RDKit::MMFF::MMFFMolProperties
- getMMFFAtomType()
: RDKit::MMFF::MMFFMolProperties
- getMMFFBondStretchEmpiricalRuleParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFBondStretchParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFBondTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFBondType()
: RDKit::MMFF::MMFFMolProperties
- getMMFFChgParams()
: ForceFields::MMFF::MMFFChgCollection
- getMMFFDfsbParams()
: ForceFields::MMFF::MMFFDfsbCollection
- getMMFFDielectricConstant()
: RDKit::MMFF::MMFFMolProperties
- getMMFFDielectricModel()
: RDKit::MMFF::MMFFMolProperties
- getMMFFEleTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFFormalCharge()
: RDKit::MMFF::MMFFMolProperties
- getMMFFOopBendParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFOopTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFOStream()
: RDKit::MMFF::MMFFMolProperties
- getMMFFPartialCharge()
: RDKit::MMFF::MMFFMolProperties
- getMMFFStbnParams()
: ForceFields::MMFF::MMFFStbnCollection
- getMMFFStretchBendParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFStretchBendTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFTorParams()
: ForceFields::MMFF::MMFFTorCollection
- getMMFFTorsionEmpiricalRuleParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFTorsionParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFTorsionTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFTorsionType()
: RDKit::MMFF::MMFFMolProperties
- getMMFFVariant()
: RDKit::MMFF::MMFFMolProperties
- getMMFFVdWParams()
: RDKit::MMFF::MMFFMolProperties
- getMMFFVdWTerm()
: RDKit::MMFF::MMFFMolProperties
- getMMFFVerbosity()
: RDKit::MMFF::MMFFMolProperties
- getMol()
: RDDepict::EmbeddedFrag
, RDKit::CachedMolHolder
, RDKit::CachedSmilesMolHolder
, RDKit::CachedTrustedSmilesMolHolder
, RDKit::MolBundle
, RDKit::MolCatalogEntry
, RDKit::MolChemicalFeature
, RDKit::MolHolder
, RDKit::MolHolderBase
, RDKit::SubstructLibrary
- getMolecules()
: RDKit::SubstructLibrary
- getMolHolder()
: RDKit::SubstructLibrary
- getMols()
: RDKit::CachedMolHolder
, RDKit::CachedSmilesMolHolder
, RDKit::CachedTrustedSmilesMolHolder
, RDKit::MolBundle
, RDKit::MolHolder
- getMonomerInfo()
: RDKit::Atom
- getMonomerType()
: RDKit::AtomMonomerInfo
- getMostCommonIsotope()
: RDKit::PeriodicTable
- getMostCommonIsotopeMass()
: RDKit::PeriodicTable
- getMW()
: Data3Ddescriptors
- getName()
: RDKit::AtomMonomerInfo
, RDKit::Descriptors::PropertyFunctor
, RDKit::ExclusionList
, RDKit::FilterHierarchyMatcher
, RDKit::FilterMatcherBase
, RDKit::FilterMatchOps::And
, RDKit::FilterMatchOps::Not
, RDKit::FilterMatchOps::Or
- getNEG()
: Data3Ddescriptors
- getNegation()
: Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
- getNoImplicit()
: RDKit::Atom
- getNonPODStatus()
: RDKit::Dict
- getNonzeroElements()
: RDKit::SparseIntVect< IndexType >
- getNouterElecs()
: RDKit::PeriodicTable
- getNumAgentTemplates()
: RDKit::ChemicalReaction
- getNumAtoms()
: RDKit::Conformer
, RDKit::FMCS::DuplicatedSeedCache::TKey
, RDKit::FMCS::Seed
, RDKit::MolChemicalFeature
, RDKit::ROMol
- getNumBits()
: BitVect
, ExplicitBitVect
, SparseBitVect
- getNumBitsPerVal()
: RDKit::DiscreteValueVect
- getNumBonds()
: RDKit::FMCS::DuplicatedSeedCache::TKey
, RDKit::FMCS::Seed
, RDKit::ROMol
- getNumClasses()
: RDInfoTheory::InfoBitRanker
- getNumConformers()
: RDKit::ROMol
- getNumConjGrps()
: RDKit::ResonanceMolSupplier
- getNumDigits()
: RDKit::TDTWriter
- getNumEntries()
: RDCatalog::Catalog< entryType, paramType >
, RDCatalog::HierarchCatalog< entryType, paramType, orderType >
, RDKit::FilterCatalog
- getNumExamples()
: RDInfoTheory::BitCorrMatGenerator
- getNumExplicitHs()
: RDKit::Atom
- getNumFeatureDefs()
: RDKit::MolChemicalFeatureFactory
- getNumFuncGroups()
: RDKit::FragCatParams
, RDKit::MolStandardize::FragmentCatalogParams
- getNumHeavyAtoms()
: RDKit::ROMol
- getNumImplicitHs()
: RDKit::Atom
- getNumInstances()
: RDInfoTheory::InfoBitRanker
- getNumInts()
: RDKit::DiscreteValueVect
- getNumOffBits()
: BitVect
, ExplicitBitVect
, SparseBitVect
- getNumOnBits()
: BitVect
, ExplicitBitVect
, SparseBitVect
- getNumPairs()
: RDKit::MolStandardize::AcidBaseCatalogParams
- getNumPermutations()
: RDKit::EnumerationStrategyBase
- getNumProductTemplates()
: RDKit::ChemicalReaction
- getNumRadicalElectrons()
: RDKit::Atom
- getNumReactantTemplates()
: RDKit::ChemicalReaction
- getNumTautomers()
: RDKit::MolStandardize::TautomerCatalogParams
- getNumTransformations()
: RDKit::MolStandardize::TransformCatalogParams
- getNumWeights()
: RDKit::MolChemicalFeatureDef
- getNumX()
: RDGeom::UniformGrid3D
- getNumY()
: RDGeom::UniformGrid3D
- getNumZ()
: RDGeom::UniformGrid3D
- getOccupancy()
: RDKit::AtomPDBResidueInfo
- getOccupancyVect()
: RDGeom::Grid3D
, RDGeom::UniformGrid3D
- getOffset()
: RDGeom::UniformGrid3D
- getOnBits()
: BitVect
, ExplicitBitVect
, SparseBitVect
- GetOptions()
: RDKit::StructureCheck::StructChecker
- getOrder()
: RDKit::FragCatalogEntry
, RDKit::MolCatalogEntry
, RDKit::MolStandardize::AcidBaseCatalogEntry
, RDKit::MolStandardize::FragmentCatalogEntry
, RDKit::MolStandardize::TautomerCatalogEntry
, RDKit::MolStandardize::TransformCatalogEntry
- getOtherAtom()
: RDKit::Bond
- getOtherAtomIdx()
: RDKit::Bond
- getOwningMol()
: RDKit::Atom
, RDKit::Bond
, RDKit::Conformer
, RDKit::SubstanceGroup
- getPair()
: RDKit::MolStandardize::AcidBaseCatalogParams
- getPairs()
: RDKit::MolStandardize::AcidBaseCatalogParams
- getParams()
: ForceFields::UFF::ParamCollection
, RDKit::Descriptors::CrippenParamCollection
, RDKit::GasteigerParams
- getParentAtoms()
: RDKit::SubstanceGroup
- getPattern()
: RDKit::MolChemicalFeatureDef
, RDKit::SmartsMatcher
- getPermutationIdx()
: RDKit::CartesianProductStrategy
, RDKit::EnumerationStrategyBase
, RDKit::EvenSamplePairsStrategy
, RDKit::RandomSampleAllBBsStrategy
, RDKit::RandomSampleStrategy
- getPerpendicular()
: RDGeom::Point3D
- getPerturbationOrder()
: RDKit::Atom
- getPoint2D()
: RDKit::Snapshot
- getPoint3D()
: RDKit::Snapshot
- getPOL()
: Data3Ddescriptors
- getPos()
: ChemicalFeatures::ChemicalFeature
, ChemicalFeatures::FreeChemicalFeature
, RDKit::MolChemicalFeature
- getPosition()
: RDKit::EnumerateLibraryBase
, RDKit::EnumerationStrategyBase
- getPositions()
: RDKit::Conformer
- getPrbIdx()
: RDKit::MolAlign::O3AConstraint
- GetPrincipalQuantumNumber()
: MolData3Ddescriptors
- getProcessPropertyLists()
: RDKit::ForwardSDMolSupplier
- getProducts()
: RDKit::ChemicalReaction
- getProp()
: RDKit::FilterCatalogEntry
, RDKit::FragCatalogEntry
, RDKit::MolCatalogEntry
, RDKit::RDProps
- getProperty()
: RDKit::Descriptors::Properties
- getPropertyNames()
: RDKit::Descriptors::Properties
- getPropIfPresent()
: RDKit::FilterCatalogEntry
, RDKit::RDProps
- getPropList()
: RDKit::FilterCatalogEntry
, RDKit::RDProps
- getPropName()
: RDKit::CustomPropHandler
, RDKit::DataStructsExplicitBitVecPropHandler
- getProps()
: RDKit::FilterCatalogEntry
- getQuery()
: RDKit::Atom
, RDKit::Bond
, RDKit::QueryAtom
, RDKit::QueryBond
- getQueryBondRings()
: RDKit::FMCS::RingMatchTableSet
- getQueryMol()
: RDKit::RecursiveStructureQuery
- getQueryMolecule()
: RDKit::FMCS::MaximumCommonSubgraph
- getRb0()
: RDKit::PeriodicTable
- getRCOV()
: Data3Ddescriptors
- getRcovalent()
: RDKit::PeriodicTable
- getReactants()
: RDKit::ChemicalReaction
- getReaction()
: RDKit::EnumerateLibraryBase
- getReader()
: RDKit::MultiFPBReader
- getReagents()
: RDKit::EnumerateLibrary
- getRefIdx()
: RDKit::MolAlign::O3AConstraint
- GetRelativeENeg()
: MolData3Ddescriptors
- GetRelativeIonPol()
: MolData3Ddescriptors
- GetRelativeMW()
: MolData3Ddescriptors
- GetRelativePol()
: MolData3Ddescriptors
- GetRelativeRcov()
: MolData3Ddescriptors
- GetRelativeVdW()
: MolData3Ddescriptors
- getResidueName()
: RDKit::AtomPDBResidueInfo
- getResidueNumber()
: RDKit::AtomPDBResidueInfo
- getResultSize()
: RDKit::AtomPair::AtomPairArguments< OutputType >
, RDKit::FingerprintArguments< OutputType >
, RDKit::MorganFingerprint::MorganArguments< OutputType >
, RDKit::RDKitFP::RDKitFPArguments< OutputType >
, RDKit::TopologicalTorsion::TopologicalTorsionArguments< OutputType >
- getRGroupLabels()
: RDKit::RGroupDecomposition
- getRGroupsAsColumns()
: RDKit::RGroupDecomposition
- getRGroupsAsRows()
: RDKit::RGroupDecomposition
- getRingInfo()
: RDKit::ROMol
- getRow()
: RDNumeric::Matrix< TYPE >
, RDNumeric::SymmMatrix< TYPE >
- getRowSol()
: RDKit::MolAlign::LAP
- getRvdw()
: RDKit::PeriodicTable
- getSecondaryStructure()
: RDKit::AtomPDBResidueInfo
- getSegmentNumber()
: RDKit::AtomPDBResidueInfo
- getSerialNumber()
: RDKit::AtomPDBResidueInfo
, RDKit::RecursiveStructureQuery
- getSize()
: RDGeom::Grid3D
, RDGeom::UniformGrid3D
- getSmarts()
: RDKit::FragCatalogEntry
, RDKit::MolChemicalFeatureDef
- getSnapshot()
: RDKit::Trajectory
- getSpacing()
: RDGeom::UniformGrid3D
- getSparseCountFingerprint()
: RDKit::FingerprintGenerator< OutputType >
- getSparseFingerprint()
: RDKit::FingerprintGenerator< OutputType >
- getState()
: RDKit::EnumerateLibraryBase
- getStereo()
: RDKit::Bond
- getStereoAtoms()
: RDKit::Bond
- getStereoGroups()
: RDKit::ROMol
- getStringSize()
: RDKit::MolDraw2D
, RDKit::MolDraw2DCairo
, RDKit::MolDraw2DQt
, RDKit::MolDraw2DSVG
, RDKit::MolDraw2Dwx
- getSubstanceGroups
: RDKit::ROMol
- getSymbol()
: RDKit::Atom
- getTable()
: RDKit::PeriodicTable
- getTag()
: RDKit::RDValue
- getTanimoto()
: RDKit::FPBReader
- getTanimotoNeighbors()
: RDKit::FPBReader
, RDKit::MultiFPBReader
- getTargetBondRings()
: RDKit::FMCS::RingMatchTableSet
- getTempFactor()
: RDKit::AtomPDBResidueInfo
- getText()
: RDKit::SDWriter
- getTol()
: Queries::EqualityQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- getTolerance()
: RDKit::FragCatParams
- getTopN()
: RDInfoTheory::InfoBitRanker
- getTopology()
: RDKit::ROMol
- getTotalDegree()
: RDKit::Atom
- getTotalNumHs()
: RDKit::Atom
- getTotalVal()
: RDKit::DiscreteValueVect
, RDKit::SparseIntVect< IndexType >
- getTotalValence()
: RDKit::Atom
- getTransform()
: RDKit::MolStandardize::TautomerCatalogParams
- getTransformation()
: RDKit::MolStandardize::TransformCatalogParams
- getTransformations()
: RDKit::MolStandardize::TransformCatalogParams
- getTransforms()
: RDKit::MolStandardize::TautomerCatalogParams
- getTversky()
: RDKit::FPBReader
- getTverskyNeighbors()
: RDKit::FPBReader
, RDKit::MultiFPBReader
- getType()
: ChemicalFeatures::ChemicalFeature
, ChemicalFeatures::FreeChemicalFeature
, RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
, RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
, RDKit::AtomKekulizeException
, RDKit::AtomSanitizeException
, RDKit::AtomValenceException
, RDKit::KekulizeException
, RDKit::MolChemicalFeature
, RDKit::MolChemicalFeatureDef
, RDKit::MolSanitizeException
- getTypeStr()
: RDCatalog::CatalogParams
- GetUn()
: MolData3Ddescriptors
- getUniqueAtomWithBookmark()
: RDKit::ROMol
- getUniqueBondWithBookmark()
: RDKit::ROMol
- getUpper()
: Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- getUpperBound()
: DistGeom::BoundsMatrix
- getUpperFragLength()
: RDKit::FragCatParams
- getUpperVolumeBound()
: DistGeom::ChiralSet
- getVal()
: Queries::EqualityQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
, RDGeom::Grid3D
, RDGeom::UniformGrid3D
, RDKit::Dict
, RDKit::DiscreteValueVect
, RDKit::SparseIntVect< IndexType >
, RDNumeric::Matrix< TYPE >
, RDNumeric::SymmMatrix< TYPE >
, RDNumeric::Vector< TYPE >
- getValenceContrib()
: RDKit::Bond
- getValenceList()
: RDKit::PeriodicTable
- getValIfPresent()
: RDKit::Dict
- getValueType()
: RDKit::DiscreteValueVect
- getVDW()
: Data3Ddescriptors
- getVersion()
: RDKit::Descriptors::PropertyFunctor
- getVertices()
: RDKit::ROMol
- getWeight()
: RDKit::MolAlign::O3AConstraint
- getWrite2D()
: RDKit::TDTWriter
- getWriteNames()
: RDKit::TDTWriter
- getXSize()
: RDKit::FMCS::TArray2D< T >
- getYSize()
: RDKit::FMCS::TArray2D< T >
- GMP_Hardness
: ForceFields::UFF::AtomicParams
- GMP_Radius
: ForceFields::UFF::AtomicParams
- GMP_Xi
: ForceFields::UFF::AtomicParams
- GoodAtoms
: RDKit::StructureCheck::StructCheckerOptions
- GOWER
: RDPickers::HierarchicalClusterPicker
- graph
: RDKit::CXXAtomIterator< Graph, Vertex >::CXXAtomIter
, RDKit::CXXAtomIterator< Graph, Vertex >
, RDKit::CXXBondIterator< Graph, Edge >::CXXBondIter
, RDKit::CXXBondIterator< Graph, Edge >
- greater()
: RDKit::Canon::bondholder
- GreaterEqualQuery()
: Queries::GreaterEqualQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- GreaterQuery()
: Queries::GreaterQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- GridException()
: RDGeom::GridException
- gridResolution
: RDKit::MolDraw2DUtils::ContourParams
- GroupsToSGroups
: RDKit::StructureCheck::StructCheckerOptions
- grow()
: RDKit::FMCS::Seed
- GrowingStage
: RDKit::FMCS::Seed