OEChem - API Manual Version 1.3.1

Previous: 3.40.4 Get Up: 1 OEChem Library Next: 4.1 OE3DToAtomStereo

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4. OEChem Functions

• 4.1 OE3DToAtomStereo
• 4.2 OE3DToBondStereo
• 4.3 OE3DToInternalStereo
• 4.4 OEAddExplicitHydrogens
• 4.5 OEAddMols
• 4.6 OEAssignAromaticFlags
• 4.7 OEAssignFormalCharges
• 4.8 OEAssignHybridization
• 4.9 OEAssignImplicitHydrogens
• 4.10 OEAssignMDLHydrogens
• 4.11 OEAssignResidueNumbers
• 4.12 OEAssignSerialNumbers
• 4.13 OEAtomGetResidue
• 4.14 OEAtomGetSmallestRingSize
• 4.15 OEAtomIsInAromaticRingSize
• 4.16 OEAtomIsInRingSize
• 4.17 OEAtomSetResidue
• 4.18 OEBondGetSmallestRingSize
• 4.19 OEBondIsInAromaticRingSize
• 4.20 OEBondIsInRingSize
• 4.21 OECalcCartesianCoord
• 4.22 OECalcInternalCoord
• 4.23 OECalculateMolecularWeight
• 4.24 OECanonicalOrderAtoms
• 4.25 OECanonicalOrderBonds
• 4.26 OEChemGetRelease
• 4.27 OEChemGetVersion
• 4.28 OECenter
• 4.29 OEClearAromaticFlags
• 4.30 OEClearPartialCharges
• 4.31 OECreateAbsSmiString
• 4.32 OECreateCanSmiString
• 4.33 OECreateIsoSmiString
• 4.34 OECreateSlnString
• 4.35 OECreateSmiString
• 4.36 OEDefaultImplicitHCount
• 4.37 OEDefaultMDLHCount
• 4.38 OEDeleteEverythingExceptTheFirstLargestComponent
• 4.39 OEDetermineComponents
• 4.40 OEDetermineConnectivity
• 4.41 OEDetermineRingSystems
• 4.42 OEEulerRotate
• 4.43 OEExactGraphMatch
• 4.44 OEExpandSuperAtoms
• 4.45 OEFindRingAtomsAndBonds
• 4.46 OEFormalPartialCharges
• 4.47 OEGasteigerInitialCharges
• 4.48 OEGasteigerPartialCharges
• 4.49 OEGetAbsTorsion
• 4.50 OEGetAngle
• 4.51 OEGetAtomicNum
• 4.52 OEGetAtomicSymbol
• 4.53 OEGetAutomorphs
• 4.54 OEGetAverageWeight
• 4.55 OEGetBondiVdWRadius
• 4.56 OEGetCovalentRadius
• 4.57 OEGetDefaultMass
• 4.58 OEGetDistance
• 4.59 OEGetDistance2
• 4.60 OEGetFileExtension
• 4.61 OEGetFileType
• 4.62 OEGetFormatString
• 4.63 OEGetHybridization
• 4.64 OEGetIsotopicWeight
• 4.65 OEGetPackedCoords
• 4.66 OEGetPaulingVdWRadius
• 4.67 OEGetPDBAtomIndex
• 4.68 OEGetPDBAtomName
• 4.69 OEGetPathLength
• 4.70 OEGetResidueIndex
• 4.71 OEGetResidueName
• 4.72 OEGetSmallestSubtree
• 4.73 OEGetSubtree
• 4.74 OEGetSubtree
• 4.75 OEGetTorsion
• 4.76 OEHasDoubleBond
• 4.77 OEHasExplicitHydrogens
• 4.78 OEHasImplicitHydrogens
• 4.79 OEHasPartialCharges
• 4.80 OEHasResidue
• 4.81 OEHasResidues
• 4.82 OEHasSingleBond
• 4.83 OEHasTripleBond
• 4.84 OEIsCommonIsotope
• 4.85 OEIsReadable
• 4.86 OEIsWriteable
• 4.87 OEKekulize
• 4.88 OEMacroModelAtomTypes
• 4.89 OEMacroModelAtomTypeNames
• 4.90 OEMacroModelTypeElement
• 4.91 OEMacroModelTypeName
• 4.92 OEMacroModelTypeNames
• 4.93 OEMDLClearParity
• 4.94 OEMDLCorrectBondStereo
• 4.95 OEMDLHasIncorrectBondStereo
• 4.96 OEMDLHasParity
• 4.97 OEMDLPerceiveBondStereo
• 4.98 OEMDLPerceiveParity
• 4.99 OEMDLStereoFromBondStereo
• 4.100 OEMDLStereoFromParity
• 4.101 OEMolecularFormula
• 4.102 OENetCharge
• 4.103 OENewMCMolBase
• 4.104 OENewMolBase
• 4.105 OENewQMolBase
• 4.106 OEParseSmarts
• 4.107 OEParseSmiles
• 4.108 OEParseSmirks
• 4.109 OEPDBOrderAtoms
• 4.110 OEPerceiveBondOrders
• 4.111 OEPerceiveChiral
• 4.112 OEPerceiveResidues
• 4.113 OEPerceiveSymmetry
• 4.114 OERandomizeTorsions
• 4.115 OEReadCDXFile
• 4.116 OEReadFASTAFile
• 4.117 OEReadMacroModelFile
• 4.118 OEReadMDLFile
• 4.119 OEReadMol2File
• 4.120 OEReadMolecule
• 4.121 OEReadMOPACFile
• 4.122 OEReadOldBinary
• 4.123 OEReadPDBFile
• 4.124 OEReadXYZFile
• 4.125 OEResidueHydrogens
• 4.126 OERMSD
  • 4.126.1 Array-Based OERMSD
  • 4.126.2 Full Molecule-Based OERMSD
  • 4.126.3 Partial Molecule-Based OERMSD
• 4.127 OERotate
• 4.128 OESameChain
• 4.129 OESameResidue
• 4.130 OEScrambleMolecule
• 4.131 OESet3DHydrogenGeom
• 4.132 OESetDimensionFromCoords
• 4.133 OESetPackedCoords
• 4.134 OESetTorsion
• 4.135 OESmilesAtomCount
• 4.136 OESubsetMol
• 4.137 OESuppressHydrogens
• 4.138 OETheFunctionFormerlyKnownAsStripSalts
• 4.139 OETranslate
• 4.140 OETriposAtomNames
• 4.141 OETriposAtomType
• 4.142 OETriposAtomTypes
• 4.143 OETriposAtomTypeNames
• 4.144 OETriposBondTypeNames
• 4.145 OETriposTypeElement
• 4.146 OETriposTypeIndex
• 4.147 OETriposTypeName
• 4.148 OETriposTypeNames
• 4.149 OEWriteCDXFile
• 4.150 OEWriteFASTAFile
• 4.151 OEWriteMacroModelFile
• 4.152 OEWriteMDLFile
• 4.153 OEWriteMOPACInputFile
• 4.154 OEWriteMol2File
• 4.155 OEWritePDBFile
• 4.156 OEWriteMolecule
• 4.157 OEWriteXYZFile

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				OEChem - API Manual Version 1.3.1

Previous: 3.40.4 Get Up: 1 OEChem Library Next: 4.1 OE3DToAtomStereo

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Documentation released on July 30, 2004.