9. OEChem Functions

Subsections

9.1 OE3DToAtomStereo
9.2 OE3DToBondStereo
9.3 OE3DToInternalStereo
9.4 OEAddExplicitHydrogens
9.5 OEAddMols
9.6 OEAssignAromaticFlags
9.7 OEAssignBondiVdWRadii
9.8 OEAssignCovalentRadii
9.9 OEAssignDelphiRadii
9.10 OEAssignFormalCharges
9.11 OEAssignHybridization
9.12 OEAssignImplicitHydrogens
9.13 OEAssignMDLHydrogens
9.14 OEAssignPaulingVdWRadii
9.15 OEAssignResidueNumbers
9.16 OEAssignSerialNumbers
9.17 OEAtomGetMDLParity
9.18 OEAtomGetResidue
9.19 OEAtomGetSmallestRingSize
9.20 OEAtomIsInAromaticRingSize
9.21 OEAtomIsInRingSize
9.22 OEAtomSetMDLParity
9.23 OEAtomSetResidue
9.24 OEBondGetSmallestRingSize
9.25 OEBondIsInAromaticRingSize
9.26 OEBondIsInRingSize
9.27 OECalcCartesianCoord
9.28 OECalcInternalCoord
9.29 OECalculateMolecularWeight
9.30 OECanonicalOrderAtoms
9.31 OECanonicalOrderBonds
9.32 OEChemGetPlatform
9.33 OEChemGetRelease
9.34 OEChemGetVersion
9.35 OEChemIsLicensed
9.36 OECenter
9.37 OEClearAromaticFlags
9.38 OEClearPartialCharges
9.39 OECreateAbsSmiString
9.40 OECreateCanSmiString
9.41 OECreateIsoSmiString
9.42 OECreateSlnString
9.43 OECreateSmiString
9.44 OEDefaultImplicitHCount
9.45 OEDefaultMDLHCount
9.46 OEDeleteEverythingExceptTheFirstLargestComponent
9.47 OEDetermineComponents
9.48 OEDetermineConnectivity
9.49 OEDetermineRingSystems
9.50 OEDoubleBondCount
9.51 OEEulerRotate
9.52 OEExactGraphMatch
9.53 OEExpandSuperAtoms
9.54 OEFindRingAtomsAndBonds
9.55 OEFormalPartialCharges
9.56 OEGasteigerInitialCharges
9.57 OEGasteigerPartialCharges
9.58 OEGetAbsTorsion
9.59 OEGetAminoAcidCode
9.60 OEGetAngle
9.61 OEGetAtomComment
9.62 OEGetAtomicNum
9.63 OEGetAtomicSymbol
9.64 OEGetAutomorphs
9.65 OEGetAverageWeight
9.66 OEGetBondiVdWRadius
9.67 OEGetComment
9.68 OEGetCovalentRadius
9.69 OEGetDefaultMass
9.70 OEGetDelphiRadius
9.71 OEGetDistance
9.72 OEGetDistance2
9.73 OEGetFileExtension
9.74 OEGetFileType
9.75 OEGetFormatExtension
9.76 OEGetFormatString
9.77 OEGetHybridization
9.78 OEGetIsotopicWeight
9.79 OEGetPackedCoords
9.80 OEGetPaulingVdWRadius
9.81 OEGetPDBAtomIndex
9.82 OEGetPDBAtomName
9.83 OEGetPathLength
9.84 OEGetResidueIndex
9.85 OEGetResidueName
9.86 OEGetSmallestSubtree
9.87 OEGetSubtree
9.88 OEGetTorsion
9.89 OEHasDoubleBond
9.90 OEHasExplicitHydrogens
9.91 OEHasImplicitHydrogens
9.92 OEHasMultipleBond
9.93 OEHasPartialCharges
9.94 OEHasStereoHydrogens
9.95 OEHasResidue
9.96 OEHasResidues
9.97 OEHasSingleBond
9.98 OEHasTripleBond
9.99 OEInvertCenter
9.100 OEIsBinary
9.101 OEIsCommonIsotope
9.102 OEIsReadable
9.103 OEIsWriteable
9.104 OEKekulize
9.105 OEMacroModelAtomTypes
9.106 OEMacroModelAtomTypeNames
9.107 OEMacroModelTypeElement
9.108 OEMacroModelTypeName
9.109 OEMacroModelTypeNames
9.110 OEMDLClearParity
9.111 OEMDLCorrectBondStereo
9.112 OEMDLHasIncorrectBondStereo
9.113 OEMDLHasParity
9.114 OEMDLPerceiveBondStereo
9.115 OEMDLPerceiveParity
9.116 OEMDLStereoFromBondStereo
9.117 OEMDLStereoFromParity
9.118 OEMolecularFormula
9.119 OEMultipleBondCount
9.120 OENetCharge
9.121 OENewMCMolBase
9.122 OENewMolBase
9.123 OENewQMolBase
9.124 OEParseSmarts
9.125 OEParseSmiles
9.126 OEParseSmirks
9.127 OEPDBOrderAtoms
9.128 OEPerceiveBondOrders
9.129 OEPerceiveChiral
9.130 OEPerceiveResidues
9.131 OEPerceiveSymmetry
9.132 OERandomizeTorsions
9.133 OEReadCDXFile
9.134 OEReadFASTAFile
9.135 OEReadMacroModelFile
9.136 OEReadMDLFile
9.137 OEReadMol2File
9.138 OEReadMolecule
9.139 OEReadMOPACFile
9.140 OEReadOldBinary
9.141 OEReadPDBFile
9.142 OEReadSketchFile
9.143 OEReadXYZFile
9.144 OEResidueHydrogens
9.145 OERMSD
- 9.145.1 Array-Based OERMSD
- 9.145.2 Full Molecule-Based OERMSD
- 9.145.3 Partial Molecule-Based OERMSD
9.146 OERotate
9.147 OESameChain
9.148 OESameResidue
9.149 OEScrambleMolecule
9.150 OESet3DHydrogenGeom
9.151 OESetAtomComment
9.152 OESetComment
9.153 OESetDimensionFromCoords
9.154 OESetPackedCoords
9.155 OESetTorsion
9.156 OESingleBondCount
9.157 OESmilesAtomCount
9.158 OESubsetMol
9.159 OESuppressHydrogens
9.160 OETheFunctionFormerlyKnownAsStripSalts
9.161 OETranslate
9.162 OETripleBondCount
9.163 OETriposAtomNames
9.164 OETriposAtomType
9.165 OETriposAtomTypes
9.166 OETriposAtomTypeNames
9.167 OETriposBondTypeNames
9.168 OETriposTypeElement
9.169 OETriposTypeIndex
9.170 OETriposTypeName
9.171 OETriposTypeNames
9.172 OEWriteCDXFile
9.173 OEWriteFASTAFile
9.174 OEWriteMacroModelFile
9.175 OEWriteMDLFile
9.176 OEWriteMOPACInputFile
9.177 OEWriteMol2File
9.178 OEWritePDBFile
9.179 OEWriteMolecule
9.180 OEWriteXYZFile

				OEChem - API Manual

				OEChem - API Manual