OEChem Functions¶
- OE3DToAtomStereo
- OE3DToBondStereo
- OE3DToInternalStereo
- OEAcyclicPath
- OEAddCustomFASTAResidue
- OEAddExplicitHydrogens
- OEAddMMCIFData
- OEAddMols
- OEAddMolStyles
- OEAddPDBData
- OEAddSDData
- OEApplyStyleChange
- OEAssignAromaticFlags
- OEAssignBondiVdWRadii
- OEAssignCovalentRadii
- OEAssignDelphiRadii
- OEAssignFormalCharges
- OEAssignHonigIonicCavityRadii
- OEAssignHybridization
- OEAssignImplicitHydrogens
- OEAssignMDLHydrogens
- OEAssignPaulingVdWRadii
- OEAssignRadii
- OEAssignResidueNumbers
- OEAssignSerialNumbers
- OEAssignZap7Radii
- OEAssignZap9Radii
- OEAtomGetMDLParity
- OEAtomGetResidue
- OEAtomGetSmallestRingSize
- OEAtomIsInAromaticRingSize
- OEAtomIsInRingSize
- OEAtomSetMDLParity
- OEAtomSetResidue
- OEBAtomIntTypeOpts
- OEBDefaultOpts
- OEBGZipCompressOpts
- OEBondGetSmallestRingSize
- OEBondIsInAromaticRingSize
- OEBondIsInRingSize
- OEBRotCompressOpts
- OEBuildMDLQueryExpressions
- OECalcCartesianCoord
- OECalcInternalCoord
- OECalcPMI
- OECalculateMolecularWeight
- OECanonicalOrderAtoms
- OECanonicalOrderBonds
- OECenter
- OECheckAtomValence
- OECheckAtomValences
- OEChemGetArch
- OEChemGetLicensee
- OEChemGetPlatform
- OEChemGetRelease
- OEChemGetSite
- OEChemGetVersion
- OEChemIsLicensed
- OEClear2DRingDictionary
- OEClearAromaticFlags
- OEClearChiralPerception
- OEClearMMCIFData
- OEClearPartialCharges
- OEClearPDBData
- OEClearResidue
- OEClearResidues
- OEClearRotorCompressData
- OEClearSDData
- OEClearStyle
- OECopyMMCIFData
- OECopyMol
- OECopyPDBData
- OECopySDData
- OECorrectAcidProtonGeometry
- OECount
- OECreateAbsSmiString
- OECreateCanSmiString
- OECreateCSVHeader
- OECreateInChIKey
- OECreateInChI
- OECreateIsoSmiString
- OECreateMolDatabaseIdx
- OECreateSlnString
- OECreateSmiString
- OECreateSubSearchDatabaseFile
- OEDefaultImplicitHCount
- OEDefaultMDLHCount
- OEDeleteEverythingExceptTheFirstLargestComponent
- OEDeletePDBData
- OEDeleteSDData
- OEDetermineAromaticRingSystems
- OEDetermineComponents
- OEDetermineConnectivity
- OEDetermineReactants
- OEDetermineRingSystems
- OEDisassembleExpressions
- OEDoubleBondCount
- OEDoubleBondOCount
- OEElementHistogram
- OEEulerRotate
- OEExactGraphMatch
- OEExpandSuperAtoms
- OEExtractRingTemplates
- OEFastaToMol
- OEFindRingAtomsAndBonds
- OEFormalPartialCharges
- OEGasteigerInitialCharges
- OEGasteigerPartialCharges
- OEGenerate2DCoordinates
- OEGetAbsTorsion
- OEGetAminoAcidCode
- OEGetAngle
- OEGetAnisou
- OEGetAtomColor
- OEGetAtomComment
- OEGetAtomLabelColor
- OEGetAtomLabelText
- OEGetAtomicNum
- OEGetAtomicSymbol
- OEGetAutomorphs
- OEGetAverageWeight
- OEGetBondiVdWRadius
- OEGetCenterAndExtents
- OEGetCenterOfMass
- OEGetColorSchemeName
- OEGetComment
- OEGetCovalentRadius
- OEGetDefaultIFlavor
- OEGetDefaultOFlavor
- OEGetDefaultMass
- OEGetDelphiRadius
- OEGetDimensionFromCoords
- OEGetDistance2
- OEGetDistance
- OEGetDoubleBondNeighbor
- OEGetFileExtension
- OEGetFileType
- OEGetFormatExtension
- OEGetFormatString
- OEGetHonigIonicCavityRadius
- OEGetHybridization
- OEGetHydrogenCounts
- OEGetIsotopicWeight
- OEGetMCSExhaustiveSearchTruncationLimit
- OEGetMDLDimensionFromCoords
- OEGetMolDatabaseIdxFileName
- OEGetMolDBIdx
- OEGetNearestNbrs
- OEGetMMCIFData
- OEGetOEGraphMol
- OEGetOEMol
- OEGetOEQMol
- OEGetOtherNeighbor
- OEGetPackedCoords
- OEGetPathLength
- OEGetPaulingVdWRadius
- OEGetPDBAtomIndex
- OEGetPDBAtomName
- OEGetPDBBaseData
- OEGetPDBDataPairs
- OEGetPDBData
- OEGetRadiiTypeName
- OEGetRadiusOfGyration
- OEGetResidueIndex
- OEGetResidueIndexFromCode
- OEGetResidueName
- OEGetSDBaseData
- OEGetSDDataPairs
- OEGetSDData
- OEGetSingleBondNeighbor
- OEGetSmallestSubtree
- OEGetSmiStringOrder
- OEGetSoleBond
- OEGetSoleDoubleBond
- OEGetSoleNeighbor
- OEGetSoleSingleBond
- OEGetSoleTripleBond
- OEGetStyle
- OEGetStyleChange
- OEGetStyleIndex
- OEGetSubSearchScreenType
- OEGetSubtree
- OEGetTokenizer
- OEGetTorsion
- OEGetTorsions
- OEGetTripleBondNeighbor
- OEGetUniMolecularRxnIter
- OEHasAtomStereoHydrogens
- OEHasBondStereoHydrogens
- OEHasDoubleBondO
- OEHasDoubleBond
- OEHasExplicitHydrogens
- OEHasExplicitHydrogenExpression
- OEHasImplicitHydrogens
- OEHasImplicitHydrogenExpression
- OEHasMMCIFData
- OEHasMolDBIdx
- OEHasMultipleBond
- OEHasPartialCharges
- OEHasPDBData
- OEHasResidue
- OEHasResidues
- OEHasSDData
- OEHasSingleBond
- OEHasStereoHydrogens
- OEHasStyle
- OEHasTokenizer
- OEHasTripleBond
- OEHistogramFormula
- OEInChIToMol
- OEInit2DRingDictionary
- OEInitDefaultHandler
- OEInitHandler
- OEInvertCenter
- OEIs2DFormat
- OEIs3DFormat
- OEIsBinary
- OEIsCommonIsotope
- OEIsComplementaryScreenType
- OEIsExtension
- OEIsGZip
- OEIsReadable
- OEIsSDDataFormat
- OEIsTerminalOxygen
- OEIsTerminalSulfur
- OEIsValid2DRingDictionary
- OEIsValidSubSearchDatabase
- OEIsValidSubSearchScreenString
- OEIsWriteable
- OEKekulize
- OEMacroModelAtomTypeNames
- OEMacroModelAtomTypes
- OEMacroModelTypeElement
- OEMacroModelTypeName
- OEMacroModelTypeNames
- OEMakeSubSearchQueryScreen
- OEMakeSubSearchTargetScreen
- OEMDLClearBondStereo
- OEMDLClearParity
- OEMDLCorrectBondStereo
- OEMDLGetParity
- OEMDLGetValence
- OEMDLHasIncorrectBondStereo
- OEMDLHasParity
- OEMDLPerceiveBondStereo
- OEMDLPerceiveParity
- OEMDLSetParity
- OEMDLStereoFromBondStereo
- OEMDLStereoFromParity
- OEMMFF94InitialCharges
- OEMMFF94PartialCharges
- OEMMFFAtomTypeNames
- OEMMFFAtomType
- OEMMFFAtomTypes
- OEMMFFClearRemappedElements
- OEMMFFRemapElement
- OEMMFFTypeIndex
- OEMMFFTypeName
- OEMMFFTypeNames
- OEMolecularFormula
- OEMolToInChIKey
- OEMolToInChI
- OEMolToCXSMILES
- OEMolToSmiles
- OEMolToSTDInChIKey
- OEMolToSTDInChI
- OEMultipleBondCount
- OENetCharge
- OENewMCMolBase
- OENewMolBase
- OENewQMolBase
- OENormalize
- OEOverlayConfsByRMSD
- OEParseInChI
- OEParseSmarts
- OEParseSmiles
- OEParseSmirks
- OEPDBOrderAtoms
- OEPerceiveBondOrders
- OEPerceiveChiral
- OEPerceiveCIPStereo
- OEPerceiveResidues
- OEPerceiveSymmetry
- OEPRECompress
- OEPrepareSearch
- OEPreserveRotCompress
- OERandomizeTorsions
- OEReadCDXFile
- OEReadCIFFile
- OEReadCSVFile
- OEReadCSVHeader
- OEReadFASTAFile
- OEReadMacroModelFile
- OEReadMDLFile
- OEReadMDLQueryFile
- OEReadMDLReactionQueryFile
- OEReadMol2File
- OEReadMolecule
- OEReadMolFromBytes
- OEReadMOPACFile
- OEReadOEBFile
- OEReadPDBFile
- OEReadRxnFile
- OEReadSketchFile
- OEReadXYZFile
- OEResidueHydrogens
- OEResidueToString
- OERGroupsToHydrogens
- OERingBondCount
- OERMSD
- OERotate
- OESameChain
- OESameResidue
- OESameSubSearchScreenTypes
- OEScrambleMolecule
- OEScreen
- OESet2DHydrogenGeom
- OESet3DHydrogenGeom
- OESetAngle
- OESetAnisou
- OESetAtomComment
- OESetCIPStereo
- OESetComment
- OESetDefaultFlavors
- OESetDefaultIFlavors
- OESetDefaultOFlavors
- OESetDimensionFromCoords
- OESetDistance
- OESetMCSExhaustiveSearchTruncationLimit
- OESetMDLDimensionFromCoords
- OESetMMCIFData
- OESetOEGraphMol
- OESetOEMol
- OESetOEQMol
- OESetPackedCoords
- OESetPDBData
- OESetSDData
- OESetStyle
- OESetStyleIndex
- OESetTorsion
- OEShortestPath
- OESingleBondCount
- OESmartsLexReplace
- OESmilesAtomCount
- OESweepStyles
- OECXSMILESToMol
- OESmilesToMol
- OESortConfsBySDTag
- OESortConfsByTag
- OEString2OEAtomExpr
- OEString2OEBondExpr
- OESubSearchStatusToName
- OESubsetMol
- OESuppressHydrogens
- OESweepRotorCompressHydrogens
- OESymmetryNumber
- OETerminalOCount
- OETerminalSCount
- OETheFunctionFormerlyKnownAsStripSalts
- OETranslate
- OETrimConformers
- OETripleBondCount
- OETriposAtomNames
- OETriposAtomTypeNames
- OETriposAtomType
- OETriposAtomTypes
- OETriposBondTypeNames
- OETriposOrderAtoms
- OETriposResonantTypeNames
- OETriposTypeElement
- OETriposTypeIndex
- OETriposTypeName
- OETriposTypeNames
- OEUncolorMol
- OEWeightedRMSD
- OEWrite2DRingDictionary
- OEWriteCDXFile
- OEWriteConstMolecule
- OEWriteCSVFile
- OEWriteCIFFile
- OEWriteCSVHeader
- OEWriteFASTAFile
- OEWriteMacroModelFile
- OEWriteMDLFile
- OEWriteMol2File
- OEWriteMolecule
- OEWriteMolToBytes
- OEWriteMOPACInputFile
- OEWritePDBFile
- OEWriteXYZFile