RDKit
Open-source cheminformatics and machine learning.
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~
- r -
r :
RDKit::DrawColour
r0 :
ForceFields::MMFF::MMFFBond
,
ForceFields::MMFF::MMFFCovRadPauEle
,
ForceFields::UFF::UFFBond
r1 :
ForceFields::UFF::AtomicParams
R_ij_star :
ForceFields::MMFF::MMFFVdWRijstarEps
R_ij_starUnscaled :
ForceFields::MMFF::MMFFVdWRijstarEps
R_star :
ForceFields::MMFF::MMFFVdW
rad :
RDKit::GaussianShape::CustomFeature
Radical :
RDKit::StructureCheck::AugmentedAtom
,
RDKit::StructureCheck::Ligand
radical :
RDKit::MarvinAtom
radicals_ :
RDKit::MolDraw2D_detail::DrawMol
radii_ :
RDKit::Descriptors::DoubleCubicLatticeVolume
radius :
RDKit::MolDraw2D_detail::LinePair
randNegEig :
RDKit::DGeomHelpers::EmbedParameters
RandomAccessSupplierIter() :
RDKit::v2::FileParsers::RandomAccessSupplierIter< Supplier >
randomSample :
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
RandomSampleAllBBsStrategy() :
RDKit::RandomSampleAllBBsStrategy
randomSampleFlipsAndPermutations() :
RDDepict::EmbeddedFrag
RandomSampleStrategy() :
RDKit::RandomSampleStrategy
randomSeed :
RDKit::DGeomHelpers::EmbedParameters
,
RDKit::EnumerateStereoisomers::StereoEnumerationOptions
,
RDKit::MolEnumerator::MolEnumeratorParams
,
RDKit::SynthonSpaceSearch::ShapeBuildParams
,
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
range() :
RDKit::MolDraw2D
RangeQuery() :
Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
RascalResult() :
RDKit::RascalMCES::RascalResult
rascalSearch() :
RDKit::SynthonSpaceSearch::SynthonSpace
Rb0() :
RDKit::atomicData
rbegin() :
DistGeom::ZMatrix
,
RDKit::v2::FileParsers::SDMolSupplier
,
RDKit::v2::FileParsers::SmilesMolSupplier
,
RDKit::v2::FileParsers::TDTMolSupplier
RCore() :
RDKit::RCore
Rcov() :
RDKit::atomicData
RDAny() :
RDKit::RDAny
rdbase :
RDKit::MolStandardize::CleanupParameters
RDKitFPArguments() :
RDKit::RDKitFP::RDKitFPArguments
RDKitFPAtomEnv() :
RDKit::RDKitFP::RDKitFPAtomEnv< OutputType >
RDKitValidation() :
RDKit::MolStandardize::RDKitValidation
rdLogger() :
boost::logging::rdLogger
RDProps() :
RDKit::RDProps
RDValue() :
RDKit::RDValue
reactants :
RDKit::MarvinReaction
reaction_smarts :
RDKit::Deprotect::DeprotectData
ReactionFingerprintParams() :
RDKit::ReactionFingerprintParams
reactionFromPickle() :
RDKit::ReactionPickler
ReactionPickler :
RDKit::ChemicalReaction
ReactionPicklerException() :
RDKit::ReactionPicklerException
read() :
RDKit::CustomPropHandler
,
RDKit::DataStructsExplicitBitVecPropHandler
readDBFile() :
RDKit::SynthonSpaceSearch::SynthonSpace
readFromDBStream() :
RDKit::SynthonSpaceSearch::Synthon
,
RDKit::SynthonSpaceSearch::SynthonSet
readMolProps() :
RDKit::v2::FileParsers::ForwardSDMolSupplier
readStream() :
RDKit::SynthonSpaceSearch::SynthonSpace
readTextFile() :
RDKit::SynthonSpaceSearch::SynthonSpace
reagentMaxMatchCount :
RDKit::EnumerationParams
RealValueVect() :
RDKit::RealValueVect
recalculateRects() :
RDKit::MolDraw2D_detail::AtomSymbol
recalculateScore() :
RDKit::RGroupDecompositionChromosome
RECHARGED :
RDKit::StructureCheck::StructChecker
rechargeMolecule() :
RDKit::StructureCheck::ChargeFix
rect_corr_ :
RDKit::MolDraw2D_detail::StringRect
rects_ :
RDKit::MolDraw2D_detail::AtomSymbol
,
RDKit::MolDraw2D_detail::DrawAnnotation
recursionPossible :
RDKit::SubstructMatchParameters
recursiveCompare() :
RDKit::CIPLabeler::SequenceRule
RecursiveLocker() :
RDKit::detail::RecursiveLocker
RecursiveStructureQuery() :
RDKit::RecursiveStructureQuery
ref() :
RDKit::CIPLabeler::PairList
refConf :
RDKit::MolAlign::O3AFuncData
reference :
DistGeom::ZMatrix::Iterator
,
DistGeom::ZMatrix::TorsionDependence
,
RDKit::CXXAtomIterator< Graph, Vertex, Iterator, CheckedAtoms, CheckedBonds >::CXXAtomIter
,
RDKit::CXXBondIterator< Graph, Edge, Iterator, Checked >::CXXBondIter
,
RDKit::MolStandardize::TautomerEnumeratorResult::const_iterator
Reflect() :
RDDepict::EmbeddedAtom
,
RDDepict::EmbeddedFrag
,
RDGeom::Transform3D
refProp :
RDKit::MolAlign::O3AFuncData
registerProperty() :
RDKit::Descriptors::Properties
registry :
RDKit::Descriptors::Properties
reionize() :
RDKit::MolStandardize::Reionizer
reionizeInPlace() :
RDKit::MolStandardize::Reionizer
Reionizer() :
RDKit::MolStandardize::Reionizer
relabel() :
RDKit::RGroupDecompData
relabelCore() :
RDKit::RGroupDecompData
relabelRGroup() :
RDKit::RGroupDecompData
RemainingAtoms :
RDKit::FMCS::Seed
RemainingBonds :
RDKit::FMCS::Seed
RemainingSizeRejected :
RDKit::FMCS::ExecStatistics
remove() :
RDKit::MolStandardize::FragmentRemover
removeAgentTemplates() :
RDKit::ChemicalReaction
removeAllHydrogenRGroups :
RDKit::RGroupDecompositionParameters
removeAllHydrogenRGroupsAndLabels :
RDKit::RGroupDecompositionParameters
removeAndTrackIsotopes :
RDKit::MolOps::RemoveHsParameters
removeAtom() :
RDKit::RWMol
removeAtomFromGroups :
RDKit::StereoGroup
removeAtomWithIdx() :
RDKit::SubstanceGroup
removeBond() :
RDKit::RWMol
removeBondFromGroups :
RDKit::StereoGroup
removeBondWithIdx() :
RDKit::SubstanceGroup
removeCollisionsBondAndSpiroFlip() :
RDDepict::EmbeddedFrag
removeCollisionsBondFlip() :
RDDepict::EmbeddedFrag
removeCollisionsOpenAngles() :
RDDepict::EmbeddedFrag
removeCollisionsPathAngleExpansion() :
RDDepict::EmbeddedFrag
removeCollisionsShortenBonds() :
RDDepict::EmbeddedFrag
removeConformer() :
RDKit::ROMol
removeCoords() :
RDKit::MarvinMolBase
removeDefiningBondStereo :
RDKit::MolOps::RemoveHsParameters
removeDegreeZero :
RDKit::MolOps::RemoveHsParameters
removeDummyNeighbors :
RDKit::MolOps::RemoveHsParameters
removeDuplicatesAndHs() :
RDKit::CIPLabeler::Configuration
removeEmptySynthonSets() :
RDKit::SynthonSpaceSearch::SynthonSet
removeEntry() :
RDKit::FilterCatalog
removeHapticDummies :
RDKit::MolStandardize::MetalDisconnectorOptions
removeHigherDegrees :
RDKit::MolOps::RemoveHsParameters
removeHs :
RDKit::GeneralMolSupplier::SupplierOptions
,
RDKit::v1::PDBParserParams
,
RDKit::v1::SmilesParserParams
,
RDKit::v2::CDXMLParser::CDXMLParserParams
,
RDKit::v2::FileParsers::Mol2ParserParams
,
RDKit::v2::FileParsers::MolFileParserParams
,
RDKit::v2::FileParsers::PDBParserParams
,
RDKit::v2::MarvinParser::MrvParserParams
,
RDKit::v2::SmilesParse::SmilesParserParams
removeHydrides :
RDKit::MolOps::RemoveHsParameters
removeHydrogensPostMatch :
RDKit::RGroupDecompositionParameters
removeInPlace() :
RDKit::MolStandardize::FragmentRemover
removeInSGroups :
RDKit::MolOps::RemoveHsParameters
removeInternalEdges() :
RDKit::CIPLabeler::Configuration
removeIsotopes :
RDKit::MolOps::RemoveHsParameters
removeMapped :
RDKit::MolOps::RemoveHsParameters
RemoveMinorFragments :
RDKit::StructureCheck::StructCheckerOptions
removeNonimplicit :
RDKit::MolOps::RemoveHsParameters
removeNontetrahedralNeighbors :
RDKit::MolOps::RemoveHsParameters
removeOnlyHNeighbors :
RDKit::MolOps::RemoveHsParameters
removeOwnedAtom() :
RDKit::MarvinMol
,
RDKit::MarvinMolBase
removeOwnedBond() :
RDKit::MarvinMol
,
RDKit::MarvinMolBase
removeParentAtomWithIdx() :
RDKit::SubstanceGroup
removeRgroupData() :
RDKit::VarianceDataForLabel
removeSnapshot() :
RDKit::Trajectory
removeUnmappedProductTemplates() :
RDKit::ChemicalReaction
removeUnmappedReactantTemplates() :
RDKit::ChemicalReaction
removeVarianceData() :
RDKit::FingerprintVarianceScoreData
removeWithQuery :
RDKit::MolOps::RemoveHsParameters
removeWithWedgedBond :
RDKit::MolOps::RemoveHsParameters
rend() :
DistGeom::ZMatrix
,
RDKit::v2::FileParsers::SDMolSupplier
,
RDKit::v2::FileParsers::SmilesMolSupplier
,
RDKit::v2::FileParsers::TDTMolSupplier
RepeatUnitOp() :
RDKit::MolEnumerator::RepeatUnitOp
replaceAtom() :
RDKit::RWMol
replaceAtomBookmark() :
RDKit::ROMol
replaceBond() :
RDKit::RWMol
replaceCoreAtomsWithMolMatches() :
RDKit::RCore
replaceHydrogenCoreDummy() :
RDKit::RGroupDecompData
replacements :
RDKit::v1::SmartsParserParams
,
RDKit::v1::SmilesParserParams
,
RDKit::v2::ReactionParser::ReactionSmartsParserParams
,
RDKit::v2::SmilesParse::SmartsParserParams
,
RDKit::v2::SmilesParse::SmilesParserParams
reportAllFailures :
RDKit::MolStandardize::PipelineOptions
reportSynthonUsage() :
RDKit::SynthonSpaceSearch::SynthonSpace
requiredElements :
RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm
reserve() :
RDKit::Conformer
reserved_tag :
RDKit::RDValue
reset() :
RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
,
RDKit::ControlCHandler
,
RDKit::Dict
,
RDKit::EnumerateLibraryBase
,
RDKit::ResonanceMolSupplier
,
RDKit::RingInfo
,
RDKit::v1::MolSupplier
,
RDKit::v2::FileParsers::ForwardSDMolSupplier
,
RDKit::v2::FileParsers::MolSupplier
,
RDKit::v2::FileParsers::SDMolSupplier
,
RDKit::v2::FileParsers::SmilesMolSupplier
,
RDKit::v2::FileParsers::TDTMolSupplier
resetEverything() :
RDKit::MolDraw2D_detail::DrawMol
resetHolders() :
RDKit::SubstructLibrary
resetRingFamilies() :
RDKit::RingInfo
resetState() :
RDKit::EnumerateLibraryBase
resize() :
RDKit::Conformer
,
RDKit::FMCS::TArray2D< T >
resolveAtomSymbolClashes() :
RDKit::MolDraw2D_detail::DrawMol
ResonanceFlags :
RDKit::ResonanceMolSupplier
ResonanceMolSupplier() :
RDKit::ResonanceMolSupplier
,
RDKit::ResonanceMolSupplierCallback
ResonanceMolSupplierCallback() :
RDKit::ResonanceMolSupplierCallback
restoreBondDirs :
RDKit::PNGMetadataParams
ResultTuple :
RDKit::MultiFPBReader
returnEmptyMCES :
RDKit::RascalMCES::RascalOptions
reverse_iterator :
DistGeom::ZMatrix
,
RDKit::v2::FileParsers::SDMolSupplier
,
RDKit::v2::FileParsers::SmilesMolSupplier
,
RDKit::v2::FileParsers::TDTMolSupplier
revistedNeighbors :
RDKit::Canon::canon_atom
RGroupData() :
RDKit::RGroupData
RGroupDecompData() :
RDKit::RGroupDecompData
RGroupDecomposition() :
RDKit::RGroupDecomposition
RGroupDecompositionChromosome() :
RDKit::RGroupDecompositionChromosome
RGroupDecompositionParameters() :
RDKit::RGroupDecompositionParameters
RGroupDecompositionProcessResult() :
RDKit::RGroupDecompositionProcessResult
RGroupGa() :
RDKit::RGroupGa
rgroupLabelling :
RDKit::RGroupDecompositionParameters
RGroupMatch() :
RDKit::RGroupMatch
rgroupRef :
RDKit::MarvinAtom
rgroups :
RDKit::RGroupMatch
RGroupScorer() :
RDKit::RGroupScorer
rGroupScorer :
RDKit::GaResult
,
RDKit::RGroupDecompData
RigorousEnhancedStereoException() :
RDKit::RigorousEnhancedStereoException
RING :
RDDepict::EmbeddedAtom
RING_DUPLICATE :
RDKit::CIPLabeler::Node
RingInfo() :
RDKit::RingInfo
RingMatchesRingOnly :
RDKit::MCSAtomCompareParameters
,
RDKit::MCSBondCompareParameters
ringMatchesRingOnly :
RDKit::RascalMCES::RascalOptions
rmsThreshold :
RDKit::SynthonSpaceSearch::ShapeBuildParams
role() :
RDKit::MarvinDataSgroup
,
RDKit::MarvinGenericSgroup
,
RDKit::MarvinMol
,
RDKit::MarvinMolBase
,
RDKit::MarvinMonomerSgroup
,
RDKit::MarvinMulticenterSgroup
,
RDKit::MarvinMultipleSgroup
,
RDKit::MarvinSruCoModSgroup
,
RDKit::MarvinSuperatomSgroup
,
RDKit::MarvinSuperatomSgroupExpanded
rollbackBatchEdit() :
RDKit::RWMol
ROMol :
RDKit::Atom
,
RDKit::Bond
,
RDKit::Conformer
,
RDKit::ROMol
rootedAtAtom :
RDKit::SmilesWriteParams
rotate :
RDKit::MolDrawOptions
rotate90() :
Point2D
,
RDGeom::Point2D
,
RDKit::MolDraw2D_detail::Point2D
RotatePatterns :
RDKit::StructureCheck::StructCheckerOptions
rotDir :
RDDepict::EmbeddedAtom
Row() :
RDKit::atomicData
rSize :
RDKit::DGeomHelpers::Path14Configuration
Rule1a() :
RDKit::CIPLabeler::Rule1a
Rule1b() :
RDKit::CIPLabeler::Rule1b
Rule2() :
RDKit::CIPLabeler::Rule2
Rule3() :
RDKit::CIPLabeler::Rule3
Rule4a() :
RDKit::CIPLabeler::Rule4a
Rule4b() :
RDKit::CIPLabeler::Rule4b
Rule4c() :
RDKit::CIPLabeler::Rule4c
Rule5() :
RDKit::CIPLabeler::Rule5
Rule5New() :
RDKit::CIPLabeler::Rule5New
Rule6() :
RDKit::CIPLabeler::Rule6
Rules() :
RDKit::CIPLabeler::Rules
run() :
RDKit::MolStandardize::Pipeline
,
RDKit::RGroupGa
runBatch() :
RDKit::RGroupGa
runReactant() :
RDKit::ChemicalReaction
runReactants() :
RDKit::ChemicalReaction
Rvdw() :
RDKit::atomicData
RWMol :
RDKit::Atom
,
RDKit::Bond
,
RDKit::ROMol
,
RDKit::RWMol
RWMol_T :
RDKit::ExtendedQueryMol
,
RDKit::GeneralizedSubstruct::ExtendedQueryMol
rxn :
RDKit::Deprotect::DeprotectData
RxnSanitizeException() :
RDKit::RxnSanitizeException
Generated on
for RDKit by
1.17.0