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:

### - s -

- S : RDKit::Atom , RDKit::MolDraw2D
- s : RDKit::RDTypeTag::detail::Value
- sanePartialProducts : RDKit::EnumerationParams
- sanitize : RDKit::SmilesParserParams
- sbmb : ForceFields::MMFF::MMFFProp
- scale() : RDKit::MolDraw2D
- scaleForceConstant() : ForceFields::UFF::TorsionAngleContrib
- scatter() : ForceFields::ForceField
- score() : RDKit::MolAlign::O3A
- scoreAlignment() : RDKit::MolAlign::SDM
- SDM() : RDKit::MolAlign::SDM
- SDMolSupplier() : RDKit::SDMolSupplier
- SDWriter() : RDKit::SDWriter
- second : RDKit::SLNParse::AttribType
- Seed : RDKit::FMCS::ExecStatistics , RDKit::FMCS::Seed
- SeedAtomIdxMap : RDKit::FMCS::MolFragment
- SeedCheck : RDKit::FMCS::ExecStatistics
- SeedProcessed : RDKit::MCSProgressData
- seekoff() : boost_adaptbx::python::streambuf
- seekpos() : boost_adaptbx::python::streambuf
- SENTRY : RDKit::FilterCatalog
- Serialize() : RDCatalog::Catalog< entryType, paramType > , RDCatalog::CatalogEntry , RDCatalog::CatalogParams , RDCatalog::HierarchCatalog< entryType, paramType, orderType > , RDCatalog::LinearCatalog< entryType, orderType > , RDKit::EnumerateLibraryBase , RDKit::FilterCatalog , RDKit::FilterCatalogEntry , RDKit::FilterCatalogParams , RDKit::FragCatalogEntry , RDKit::FragCatParams , RDKit::MolCatalogEntry , RDKit::MolCatalogParams
- set() : RDKit::FMCS::TArray2D< T >
- set3D() : RDKit::Conformer
- setAcidicAugmentedAtoms() : RDKit::StructureCheck::StructCheckerOptions
- setActiveAtom() : RDKit::RWMol
- setActiveConformer() : RDKit::MolChemicalFeature
- setAltLoc() : RDKit::AtomPDBResidueInfo
- setAtomBookmark() : RDKit::ROMol
- setAtomicNum() : RDKit::Atom
- setAtomMapNum() : RDKit::Atom
- setAtomPos() : RDKit::Conformer
- setAugmentedAtomTranslations() : RDKit::StructureCheck::StructCheckerOptions
- setBeginAtom() : RDKit::Bond
- setBeginAtomIdx() : RDKit::Bond
- setBiasList() : RDInfoTheory::InfoBitRanker
- setBit() : BitVect , ExplicitBitVect , SparseBitVect
- setBitId() : RDCatalog::CatalogEntry
- setBitIdList() : RDInfoTheory::BitCorrMatGenerator
- setBondBookmark() : RDKit::ROMol
- setBondDir() : RDKit::Bond , RDKit::QueryBond
- setBondType() : RDKit::Bond , RDKit::QueryBond
- setCatalogParams() : RDCatalog::Catalog< entryType, paramType > , RDKit::FilterCatalog
- setChainId() : RDKit::AtomPDBResidueInfo
- setChiralTag() : RDKit::Atom
- setColour() : RDKit::MolDraw2D , RDKit::MolDraw2DCairo , RDKit::MolDraw2DQt , RDKit::MolDraw2DSVG , RDKit::MolDraw2Dwx
- setDash() : RDKit::MolDraw2D
- setData() : RDKit::SDMolSupplier , RDKit::SmilesMolSupplier , RDKit::TDTMolSupplier
- setDataFunc() : Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
- setDefaultPickleProperties() : RDKit::MolPickler
- setDescription() : Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > , RDKit::FilterCatalogEntry , RDKit::FragCatalogEntry , RDKit::MolCatalogEntry
- setEndAtom() : RDKit::Bond
- setEndAtomIdx() : RDKit::Bond
- setEndsOpen() : Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- setEnergy() : RDKit::Snapshot
- setExclusionPatterns() : RDKit::ExclusionList
- setFamily() : ChemicalFeatures::FreeChemicalFeature , RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE > , RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- setFillPolys() : RDKit::MolDraw2D
- setFontSize() : RDKit::MolDraw2D , RDKit::MolDraw2DCairo , RDKit::MolDraw2DQt , RDKit::MolDraw2DSVG , RDKit::MolDraw2Dwx
- setForceV3000() : RDKit::SDWriter
- setFormalCharge() : RDKit::Atom
- setFPLength() : RDCatalog::Catalog< entryType, paramType >
- setGoodAugmentedAtoms() : RDKit::StructureCheck::StructCheckerOptions
- setHybridization() : RDKit::Atom
- setId() : ChemicalFeatures::FreeChemicalFeature , RDKit::Conformer
- setIdx() : RDKit::Atom , RDKit::Bond
- setImplicitPropertiesFlag() : RDKit::ChemicalReaction
- setInsertionCode() : RDKit::AtomPDBResidueInfo
- setIsAromatic() : RDKit::Atom , RDKit::Bond
- setIsConjugated() : RDKit::Bond
- setIsHeteroAtom() : RDKit::AtomPDBResidueInfo
- setIsotope() : RDKit::Atom
- setKekulize() : RDKit::SDWriter
- setLineWidth() : RDKit::MolDraw2D
- setLoc() : RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- setLower() : Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- setLowerBound() : DistGeom::BoundsMatrix
- setLowerBoundIfBetter() : DistGeom::BoundsMatrix
- setLowerFragLength() : RDKit::FragCatParams
- setMaskBits() : RDInfoTheory::InfoBitRanker
- setMatchFunc() : Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
- setMaxCount() : RDKit::SmartsMatcher
- setMetricFunc() : RDDataManip::MetricMatrixCalc< vectType, entryType >
- setMinCount() : RDKit::SmartsMatcher
- setMMFFAngleTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFBondTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFDielectricConstant() : RDKit::MMFF::MMFFMolProperties
- setMMFFDielectricModel() : RDKit::MMFF::MMFFMolProperties
- setMMFFEleTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFOopTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFOStream() : RDKit::MMFF::MMFFMolProperties
- setMMFFStretchBendTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFTorsionTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFVariant() : RDKit::MMFF::MMFFMolProperties
- setMMFFVdWTerm() : RDKit::MMFF::MMFFMolProperties
- setMMFFVerbosity() : RDKit::MMFF::MMFFMolProperties
- setMol() : RDKit::MolCatalogEntry
- setMoleculeFragment() : RDKit::FMCS::Seed
- setMonomerInfo() : RDKit::Atom
- setMonomerType() : RDKit::AtomMonomerInfo
- setName() : RDKit::AtomMonomerInfo
- setNegation() : Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >
- setNoImplicit() : RDKit::Atom
- setNumDigits() : RDKit::TDTWriter
- setNumExplicitHs() : RDKit::Atom
- setNumRadicalElectrons() : RDKit::Atom
- setNumThreads() : RDKit::ResonanceMolSupplier
- setOccupancy() : RDKit::AtomPDBResidueInfo
- setOffset() : RDKit::MolDraw2D
- SetOptions() : RDKit::StructureCheck::StructChecker
- setOrder() : RDKit::MolCatalogEntry
- setOwningMol() : RDKit::Atom , RDKit::Bond , RDKit::Conformer
- setPattern() : RDKit::FilterHierarchyMatcher , RDKit::SmartsMatcher
- setPatterns() : RDKit::StructureCheck::StructCheckerOptions
- setPODVal() : RDKit::Dict
- setPos() : ChemicalFeatures::FreeChemicalFeature
- setProp() : RDKit::FilterCatalogEntry , RDKit::FragCatalogEntry , RDKit::MolCatalogEntry , RDKit::RDProps
- setProps() : RDKit::FilterCatalogEntry , RDKit::MolWriter , RDKit::PDBWriter , RDKit::SDWriter , RDKit::SmilesWriter , RDKit::TDTWriter
- SetQuery() : Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- setQuery() : RDKit::Atom , RDKit::Bond , RDKit::QueryAtom , RDKit::QueryBond
- setQueryMol() : RDKit::RecursiveStructureQuery
- setResidueName() : RDKit::AtomPDBResidueInfo
- setResidueNumber() : RDKit::AtomPDBResidueInfo
- setRotatePatterns() : RDKit::StructureCheck::StructCheckerOptions
- SetRotation() : RDGeom::Transform3D
- SetRotationFromQuaternion() : RDGeom::Transform3D
- setScale() : RDKit::MolDraw2D
- setSecondaryStructure() : RDKit::AtomPDBResidueInfo
- setSegmentNumber() : RDKit::AtomPDBResidueInfo
- setSerialNumber() : RDKit::AtomPDBResidueInfo
- setSphereOccupancy() : RDGeom::UniformGrid3D
- setState() : RDKit::EnumerateLibraryBase
- setStereo() : RDKit::Bond
- setStereoAtoms() : RDKit::Bond
- setStereoPatterns() : RDKit::StructureCheck::StructCheckerOptions
- setStreamIndices() : RDKit::SDMolSupplier
- setStringDrawMode() : RDKit::MolDraw2D
- setTautomerData() : RDKit::StructureCheck::StructCheckerOptions
- SetTee() : boost::logging::rdLogger
- setTempFactor() : RDKit::AtomPDBResidueInfo
- setToIdentity() : RDGeom::Transform2D , RDGeom::Transform3D , RDNumeric::SymmMatrix< TYPE >
- setTol() : Queries::EqualityQuery< MatchFuncArgType, DataFuncArgType, needsConversion > , Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- setTolerance() : RDKit::FragCatParams
- setToRandom() : RDNumeric::Vector< TYPE >
- SetTransform() : RDGeom::Transform2D
- SetTranslation() : RDGeom::Transform2D , RDGeom::Transform3D
- setType() : ChemicalFeatures::FreeChemicalFeature , RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE > , RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
- setTypeStr() : RDCatalog::CatalogParams
- setupNewNeighs() : RDDepict::EmbeddedFrag
- setUpper() : Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- setUpperBound() : DistGeom::BoundsMatrix
- setUpperBoundIfBetter() : DistGeom::BoundsMatrix
- setUpperFragLength() : RDKit::FragCatParams
- setVal() : 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 >
- setWeights() : RDKit::MolChemicalFeatureDef
- setWrite2D() : RDKit::TDTWriter
- setWriteNames() : RDKit::TDTWriter
- ShortName : RDKit::StructureCheck::AugmentedAtom
- showmanyc() : boost_adaptbx::python::streambuf
- signedAngleTo() : RDGeom::Point2D , RDGeom::Point3D
- SINGLE : RDKit::Bond
- SingleBondExcluded : RDKit::FMCS::ExecStatistics
- SIXTEENBITVALUE : RDKit::DiscreteValueVect
- size() : BitVect , PySequenceHolder< T > , Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion >
- Size() : RDDepict::EmbeddedFrag
- size() : RDKit::CachedMolHolder , RDKit::CachedSmilesMolHolder , RDKit::CachedTrustedSmilesMolHolder , RDKit::DiscreteValueVect , RDKit::FMCS::DuplicatedSeedCache , RDKit::FMCS::SeedSet , RDKit::MolAlign::O3AConstraintVect , RDKit::MolAlign::SDM , RDKit::MolBundle , RDKit::MolHolder , RDKit::MolHolderBase , RDKit::SparseIntVect< IndexType > , RDKit::SubstructLibrary , RDKit::Trajectory , RDNumeric::Vector< TYPE >
- SIZE_CHECK_FAILED : RDKit::StructureCheck::StructChecker
- skip() : RDKit::EnumerationStrategyBase
- SLINK : RDPickers::HierarchicalClusterPicker
- SLNParseException() : RDKit::SLNParseException
- SlowMatchCallTrue : RDKit::FMCS::ExecStatistics
- smallestValId() : RDNumeric::Vector< TYPE >
- smarts : RDKit::Descriptors::CrippenParams , RDKit::FilterData_t
- SmartsMatcher() : RDKit::SmartsMatcher
- SmartsString : RDKit::MCSResult
- SmilesMolSupplier() : RDKit::SmilesMolSupplier
- SmilesParseException() : RDKit::SmilesParseException
- SmilesParserParams() : RDKit::SmilesParserParams
- SmilesWriter() : RDKit::SmilesWriter
- Snapshot() : RDKit::Snapshot
- SourceAtomIdx : RDKit::FMCS::NewBond
- SP : RDKit::Atom
- SP2 : RDKit::Atom
- SP3 : RDKit::Atom
- SP3D : RDKit::Atom
- SP3D2 : RDKit::Atom
- SparseBitVect() : SparseBitVect
- SparseIntVect() : RDKit::SparseIntVect< IndexType >
- SpecialChiralityAtomCompareFunctor() : RDKit::Canon::SpecialChiralityAtomCompareFunctor
- SpecialSymmetryAtomCompareFunctor() : RDKit::Canon::SpecialSymmetryAtomCompareFunctor
- SquareMatrix() : RDNumeric::SquareMatrix< TYPE >
- SqueezeIdentifiers : RDKit::StructureCheck::StructCheckerOptions
- stats() : RDKit::EvenSamplePairsStrategy
- STEREO_ERROR : RDKit::StructureCheck::StructChecker
- STEREO_FORCED_BAD : RDKit::StructureCheck::StructChecker
- STEREO_TRANSFORMED : RDKit::StructureCheck::StructChecker
- STEREOANY : RDKit::Bond
- STEREOCIS : RDKit::Bond
- STEREOE : RDKit::Bond
- STEREONONE : RDKit::Bond
- StereoPatterns : RDKit::StructureCheck::StructCheckerOptions
- STEREOTRANS : RDKit::Bond
- STEREOZ : RDKit::Bond
- StorageType : RDKit::SparseIntVect< IndexType >
- streambuf() : boost_adaptbx::python::streambuf
- streambuf_capsule() : boost_adaptbx::python::streambuf_capsule
- StretchBendContrib() : ForceFields::MMFF::StretchBendContrib
- string() : RDKit::MMFF::Tools::DefaultTorsionBondSmarts , RDKit::UFF::Tools::DefaultTorsionBondSmarts
- StringToStructureFlags() : RDKit::StructureCheck::StructChecker
- StripZeros : RDKit::StructureCheck::StructCheckerOptions
- StructChecker() : RDKit::StructureCheck::StructChecker
- StructCheckerOptions() : RDKit::StructureCheck::StructCheckerOptions
- StructCheckTautomer() : RDKit::StructureCheck::StructCheckTautomer
- structQuery : RDKit::SLNParse::AttribType
- StructureFlags : RDKit::StructureCheck::StructChecker
- StructureFlagsToString() : RDKit::StructureCheck::StructChecker
- SubstitutionCount : RDKit::StructureCheck::Ligand
- SubstructLibrary() : RDKit::SubstructLibrary
- Symbol() : RDKit::atomicData
- symbolColour : RDKit::MolDrawOptions
- SymmMatrix() : RDNumeric::SymmMatrix< TYPE >
- sync() : boost_adaptbx::python::streambuf