RDKit
Open-source cheminformatics and machine learning.
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Here is a list of all variables with links to the classes they belong to:
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- s -
s :
RDKit::RDTypeTag::detail::Value
sampleSeed :
RDDepict::Compute2DCoordParameters
sanePartialProducts :
RDKit::EnumerationParams
sanitize :
RDKit::GeneralMolSupplier::SupplierOptions
,
RDKit::MolEnumerator::MolEnumeratorParams
,
RDKit::SubsetOptions
,
RDKit::v1::PDBParserParams
,
RDKit::v1::SmilesParserParams
,
RDKit::v2::CDXMLParser::CDXMLParserParams
,
RDKit::v2::FileParsers::Mol2ParserParams
,
RDKit::v2::FileParsers::MolFileParserParams
,
RDKit::v2::FileParsers::PDBParserParams
,
RDKit::v2::FileParsers::TPLParserParams
,
RDKit::v2::MarvinParser::MrvParserParams
,
RDKit::v2::ReactionParser::ReactionSmartsParserParams
,
RDKit::v2::SmilesParse::SmilesParserParams
sbmb :
ForceFields::MMFF::MMFFProp
scale_ :
RDKit::MolDraw2D_detail::DrawMol
scaleBondWidth :
RDKit::MolDrawOptions
scaledMedianBondLength :
RDKit::MolStandardize::PipelineOptions
scaleHighlightBondWidth :
RDKit::MolDrawOptions
scaleLineWidth_ :
RDKit::MolDraw2D_detail::DrawShape
scaling :
ForceFields::CrystalFF::GaussianTorsionAngleContribsParams
scalingFactor :
RDKit::MolDrawOptions
score :
RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm
,
RDKit::RGroupDecompositionProcessResult
scoreMethod :
RDKit::RGroupDecompositionParameters
scsrBaseHbondOptions :
RDKit::v2::FileParsers::MolFromSCSRParams
scsrTemplateNames :
RDKit::v2::FileParsers::MolFromSCSRParams
second :
RDKit::SLNParse::AttribType
secondary :
RDKit::Canon::AtomCompareCode
Seed :
RDKit::FMCS::ExecStatistics
SeedAtomIdxMap :
RDKit::FMCS::MolFragment
SeedCheck :
RDKit::FMCS::ExecStatistics
SeedProcessed :
RDKit::MCSProgressData
selectedAtoms :
RDKit::SubsetInfo
selectedBonds :
RDKit::SubsetInfo
setAromaticBonds :
RDKit::MolInterchange::JSONParseParameters
setMDLFiveRingAromaticity :
RDKit::MolOps::AdjustQueryParameters
setScale :
RDKit::MolDraw2DUtils::ContourParams
sgroupAttachmentPoint :
RDKit::MarvinAtom
sgroupRef :
RDKit::MarvinAtom
sGroupRefIsSuperatom :
RDKit::MarvinAtom
sgroups :
RDKit::MarvinMolBase
shapeConvergenceCriterion :
RDKit::GaussianShape::ShapeOverlayOptions
shapeOverlayOptions :
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
shapePruneThreshold :
RDKit::GaussianShape::ShapeInputOptions
shapeSimThreshold :
RDKit::SynthonSpaceSearch::ShapeBuildParams
ShortName :
RDKit::StructureCheck::AugmentedAtom
ShouldAcceptMCS :
RDKit::MCSParameters
ShouldAcceptMCSUserData :
RDKit::MCSParameters
showAllCIPCodes :
RDKit::MolDrawOptions
showWarnings :
RDKit::MolOps::RemoveHsParameters
signs :
ForceFields::CrystalFF::ExpTorsionAngle
,
ForceFields::CrystalFF::TorsionAngleContribsParams
simAlpha :
RDKit::GaussianShape::ShapeOverlayOptions
simBeta :
RDKit::GaussianShape::ShapeOverlayOptions
similarityCutoff :
RDKit::RascalMCES::RascalClusterOptions
,
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
similarityThreshold :
RDKit::RascalMCES::RascalOptions
simplifiedStereoGroupLabel :
RDKit::MolDrawOptions
single_fragment :
RDKit::RGroupData
singleBondLines_ :
RDKit::MolDraw2D_detail::DrawMol
singleColourBonds :
RDKit::MolDrawOptions
singleColourWedgeBonds :
RDKit::MolDrawOptions
singleLargestFrag :
RDKit::RascalMCES::RascalOptions
sizes :
RDKit::CartesianProduct
skipCleanup :
RDKit::v1::SmartsParserParams
,
RDKit::v1::SmilesParserParams
,
RDKit::v2::SmilesParse::SmartsParserParams
,
RDKit::v2::SmilesParse::SmilesParserParams
skipFirstConf :
RDKit::v2::FileParsers::TPLParserParams
skipQueries :
RDKit::MolOps::AddHsParameters
SlowMatchCallTrue :
RDKit::FMCS::ExecStatistics
Smarts :
RDKit::MolStandardize::ChargeCorrection
smarts :
ForceFields::CrystalFF::ExpTorsionAngle
,
ForceFields::CrystalFF::GaussianExpTorsionAngle
,
RDKit::Abbreviations::AbbreviationDefinition
,
RDKit::Descriptors::CrippenParams
,
RDKit::FilterData_t
,
RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm
SmartsString :
RDKit::MCSResult
Smiles :
RDKit::MolStandardize::LargestFragmentChooser::Largest
smiles :
RDKit::RGroupData
smilesColumn :
RDKit::GeneralMolSupplier::SupplierOptions
,
RDKit::v2::FileParsers::SmilesMolSupplierParams
smilesVect :
RDKit::RGroupData
smilesWriteParams :
RDKit::PNGMetadataParams
sortShapes :
RDKit::GaussianShape::ShapeInputOptions
specified :
RDKit::Chirality::StereoInfo
specifiedStereoQueryMatchesUnspecified :
RDKit::SubstructMatchParameters
splitAromaticC :
RDKit::MolStandardize::MetalDisconnectorOptions
splitBonds :
RDKit::MolDrawOptions
splitBonds_ :
RDKit::MolDraw2D_detail::DrawShapeSolidWedge
splitGrignards :
RDKit::MolStandardize::MetalDisconnectorOptions
SqueezeIdentifiers :
RDKit::StructureCheck::StructCheckerOptions
stage :
RDKit::MolStandardize::PipelineResult
standardColoursForHighlightedAtoms :
RDKit::MolDrawOptions
startMode :
RDKit::GaussianShape::ShapeOverlayOptions
status :
RDKit::MolStandardize::PipelineLogEntry
,
RDKit::MolStandardize::PipelineResult
stereoEnumOpts :
RDKit::SynthonSpaceSearch::ShapeBuildParams
,
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
stereoGroupAbsLabel :
RDKit::MolDrawOptions
stereoGroupAndLabel :
RDKit::MolDrawOptions
stereoGroupOrLabel :
RDKit::MolDrawOptions
StereoPatterns :
RDKit::StructureCheck::StructCheckerOptions
StoreAll :
RDKit::MCSParameters
strict :
RDKit::MolStandardize::IsotopeValidation
strictCXSMILES :
RDKit::v1::SmartsParserParams
,
RDKit::v1::SmilesParserParams
,
RDKit::v2::ReactionParser::ReactionSmartsParserParams
,
RDKit::v2::SmilesParse::SmartsParserParams
,
RDKit::v2::SmilesParse::SmilesParserParams
strictParsing :
RDKit::GeneralMolSupplier::SupplierOptions
,
RDKit::MolStandardize::PipelineOptions
,
RDKit::v2::FileParsers::MolFileParserParams
strictQueryParsing :
RDKit::v2::CDXMLParser::CDXMLParserParams
strictValenceCheck :
RDKit::MolInterchange::JSONParseParameters
string_y_max_ :
RDKit::MolDraw2D_detail::DrawTextFT
StripZeros :
RDKit::StructureCheck::StructCheckerOptions
structQuery :
RDKit::SLNParse::AttribType
stype :
RDKit::Canon::bondholder
SUBS_SCALE :
RDKit::MolDraw2D_detail::DrawText
SubstitutionCount :
RDKit::StructureCheck::Ligand
substructmatchParams :
RDKit::RGroupDecompositionParameters
subtractFP :
RDKit::SynthonSpaceSearch::SynthonSpaceFPHitSet
success :
RDKit::RGroupDecompositionProcessResult
SUPER_SCALE :
RDKit::MolDraw2D_detail::DrawText
supplier :
RDKit::v2::FileParsers::ForwardSupplierIter< Supplier >
,
RDKit::v2::FileParsers::RandomAccessSupplierIter< Supplier >
symbol_ :
RDKit::MolDraw2D_detail::AtomSymbol
symbolColour :
RDKit::MolDrawOptions
symmetrizeConjugatedTerminalGroups :
RDKit::MolAlign::BestAlignmentParams
symmetrizeConjugatedTerminalGroupsForPruning :
RDKit::DGeomHelpers::EmbedParameters
synthonFPs :
RDKit::SynthonSpaceSearch::SynthonSpaceFPHitSet
synthonSetOrder :
RDKit::SynthonSpaceSearch::SynthonSpaceShapeHitSet
synthonsToUse :
RDKit::SynthonSpaceSearch::SynthonSpaceHitSet
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for RDKit by
1.17.0