OEChem - API Manual
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7.3 OESeqAlignmentMethod
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OEChem - API Manual
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8. OEChem Classes and
3 OEChem Library
Subsections
8. OEChem Classes and Member Functions
8.1 OEAbsCanonicalConfTest
8.2 OEAbsoluteConfTest
8.3 OEAtomBase
8.3.1 GetAtomicNum
8.3.2 GetAtoms
8.3.3 GetBond
8.3.4 GetBonds
8.3.5 GetDegree
8.3.6 GetExplicitDegree
8.3.7 GetExplicitHCount
8.3.8 GetExplicitValence
8.3.9 GetFormalCharge
8.3.10 GetHvyDegree
8.3.11 GetHvyValence
8.3.12 GetHyb
8.3.13 GetIdx
8.3.14 GetImplicitHCount
8.3.15 GetIntType
8.3.16 GetIsotope
8.3.17 GetMapIdx
8.3.18 GetName
8.3.19 GetParent
8.3.20 GetPartialCharge
8.3.21 GetRadius
8.3.22 GetRxnRole
8.3.23 GetStereo
8.3.24 GetSymmetryClass
8.3.25 GetTotalHCount
8.3.26 GetType
8.3.27 GetValence
8.3.28 HasStereoSpecified
8.3.29 IsAromatic
8.3.30 IsCarbon
8.3.31 IsChiral
8.3.32 IsConnected
8.3.33 IsHalogen
8.3.34 IsHydrogen
8.3.35 IsInRing
8.3.36 IsMetal
8.3.37 IsNitrogen
8.3.38 IsOxygen
8.3.39 IsPhosphorus
8.3.40 IsPolar
8.3.41 IsPolarHydrogen
8.3.42 IsSulfur
8.3.43 SetAromatic
8.3.44 SetAtomicNum
8.3.45 SetFormalCharge
8.3.46 SetHyb
8.3.47 SetImplicitHCount
8.3.48 SetIntType
8.3.49 SetInRing
8.3.50 SetIsotope
8.3.51 SetMapIdx
8.3.52 SetName
8.3.53 SetPartialCharge
8.3.54 SetRadius
8.3.55 SetRxnRole
8.3.56 SetStereo
8.3.57 SetSymmetryClass
8.3.58 SetType
8.4 OEBondBase
8.4.1 GetBgn
8.4.2 GetBgnIdx
8.4.3 GetEnd
8.4.4 GetEndIdx
8.4.5 GetIdx
8.4.6 GetIntType
8.4.7 GetNbr
8.4.8 GetOrder
8.4.9 GetParent
8.4.10 GetStereo
8.4.11 GetType
8.4.12 HasStereoSpecified
8.4.13 IsAromatic
8.4.14 IsChiral
8.4.15 IsInRing
8.4.16 IsRotor
8.4.17 SetAromatic
8.4.18 SetBgn
8.4.19 SetEnd
8.4.20 SetIntType
8.4.21 SetInRing
8.4.22 SetOrder
8.4.23 SetStereo
8.4.24 SetType
8.4.25 SwapEnds
8.5 OECartesianToInternal
8.5.1 reset
8.5.2 update
8.6 OECliqueSearch
8.6.1 Constructors
8.6.2 AddConstraint
8.6.3 ClearConstraints
8.6.4 GetMaxMatches
8.6.5 GetMinAtoms
8.6.6 GetPattern
8.6.7 GetSaveRange
8.6.8 Init
8.6.9 Match
8.6.10 SingleMatch
8.7 OEConfBase
8.8 OEConfBaseT
8.8.1 coord type
8.8.2 Copy
8.8.3 Constructors
8.8.4 operator=
8.8.5 AddAtom
8.8.6 AddBond
8.8.7 RemoveAtom
8.8.8 RemoveBond
8.8.9 MCMol
8.8.10 Conformer Indices
8.8.11 SetCoords
8.8.12 GetCoords
8.8.13 Deletion
8.8.14
Torsions
8.8.15 Transformations
8.8.16 Title
8.8.17 OEMolBase
8.8.18 OEBase
8.9 OEConfTest
8.9.1 CompareMols
8.9.2 CreateCopy
8.10 OEDefaultConfTest
8.11 OEEuler
8.12 OEExprBase
8.12.1 IsEquivalent
8.12.2 CreateCopy
8.12.3 GetType
8.13 OEFuzzy
8.13.1 Constructor
8.13.2 operator bool
8.13.3 operator !
8.13.4 operator &&
8.13.5 operator
8.13.6 operator ==
8.13.7 operator !=
8.14 OEInternalToCartesian
8.14.1 reset
8.14.2 update
8.15 OEIsomericConfTest
8.16 OELibaryGen
8.16.1 Constructors
8.16.2 AddStartingMaterial
8.16.3 operator()
8.16.4 operator bool
8.16.5 ClearStartingMaterial
8.16.6 GetExplicitHydrogens
8.16.7 GetProducts
8.16.8 GetReactants
8.16.9 GetTitleSeparator
8.16.10 GetValenceCorrection
8.16.11 Init
8.16.12 NumReactants
8.16.13 SetExplicitHydrogens
8.16.14 SetStartingMaterial
8.16.15 SetTitleSeparator
8.16.16 SetValenceCorrection
8.17 OELingoSim
8.17.1 Constructors
8.17.2 OELingoType
8.17.3 operator =
8.17.4 IsValid
8.17.5 Init
8.17.6 Similarity
8.17.7 Implementation
8.18 OEMatch
8.18.1 OEMatch Constructors
8.18.2 operator =
8.18.3 AddPair
8.18.4 CreateCopy
8.18.5 GetAtoms
8.18.6 GetBonds
8.18.7 GetPatternAtoms
8.18.8 GetPatternBonds
8.18.9 GetTargetAtoms
8.18.10 GetTargetBonds
8.18.11 NumAtoms
8.18.12 NumBonds
8.19 OEMatchBase
8.19.1 CreateCopy
8.19.2 GetAtoms
8.19.3 GetBonds
8.19.4 GetPatternAtoms
8.19.5 GetPatternBonds
8.19.6 GetTargetAtoms
8.19.7 GetTargetBonds
8.19.8 NumAtoms
8.19.9 NumBonds
8.20 OEMatchPair
8.20.1 Constructors
8.20.2 operator =
8.21 OEMCMolBase
8.22 OEMCMolBaseT
8.22.1 ConfType
8.22.2 Copy
8.22.3 Constructors
8.22.4 operator=
8.22.5 Active Conformer
8.22.6 GetMaxConfIdx
8.22.7 NewConf
8.22.8 NumConfs
8.22.9 GetConf
8.22.10 Delete Conformers
8.22.11 SweepConfs
8.22.12 OrderConfs
8.22.13 GetConfs
8.22.14 OEMolBase
8.22.15 OEBase
8.23 OEMCSFunc
8.23.1 operator()
8.23.2 CreateCopy
8.24 OEMCSMaxAtoms
8.25 OEMCSMaxBonds
8.26 OEMCSMaxAtomsCompleteCycles
8.26.1 Constructor
8.27 OEMCSMaxBondsCompleteCycles
8.27.1 Constructor
8.28 OEMCSSearch
8.28.1 Constructor
8.28.2 operator=
8.28.3 operator bool
8.28.4 AddConstraint
8.28.5 ClearConstraints
8.28.6 GetMaxMatches
8.28.7 GetMinAtoms
8.28.8 GetPattern
8.28.9 GetSaveRange
8.28.10 Init
8.28.11 Match
8.28.12 SetMCSFunc
8.28.13 SetMaxMatches
8.28.14 SetMinAtoms
8.28.15 SetSaveRange
8.28.16 SingleMatch
8.29 OEMol
8.29.1 Constructors
8.29.2 operator =
8.29.3 operator bool
8.29.4 ConfIdxArraySize
8.29.5 DeleteConfs
8.29.6 DeleteConf
8.29.7 GetActive
8.29.8 GetConf
8.29.9 GetConfs
8.29.10 IsDeleted
8.29.11 NewConf
8.29.12 NumConfs
8.29.13 OrderConfs
8.29.14 PopActive
8.29.15 PushActive
8.29.16 ResetConf
8.29.17 SetActive
8.29.18 SweepConfs
8.30 OEMolBase
8.30.1 operator =
8.30.2 operator +=
8.30.3 operator bool
8.30.4 Clear
8.30.5 Compress
8.30.6 DeleteAtom
8.30.7 DeleteBond
8.30.8 GetAtom
8.30.9 GetAtoms
8.30.10 GetBond
8.30.11 GetBonds
8.30.12 GetCoords
8.30.13 GetDimension
8.30.14 GetEnergy
8.30.15 GetMaxAtomIdx
8.30.16 GetMaxBondIdx
8.30.17 GetTitle
8.30.18 IsRxn
8.30.19 NewAtom
8.30.20 NewBond
8.30.21 NumAtoms
8.30.22 NumBonds
8.30.23 OrderAtoms
8.30.24 OrderBonds
8.30.25 SetCoords
8.30.26 SetDimension
8.30.27 SetEnergy
8.30.28 SetRxn
8.30.29 SetTitle
8.30.30 Sweep
8.30.31 UnCompress
8.31 oemolistream
8.31.1 Constructors
8.31.2 operator
8.31.3 close
8.31.4 GetFlavor
8.31.5 GetFormat
8.31.6 Getgz
8.31.7 open
8.31.8 openstring
8.31.9 SetConfTest
8.31.10 SetFlavor
8.31.11 SetFormat
8.31.12 Setgz
8.31.13 seek
8.31.14 size
8.31.15 tell
8.32 oemolostream
8.32.1 Constructors
8.32.2 operator
8.32.3 close
8.32.4 GetFlavor
8.32.5 GetFormat
8.32.6 Getgz
8.32.7 GetString
8.32.8 Getgz
8.32.9 open
8.32.10 openstring
8.32.11 SetFlavor
8.32.12 SetFormat
8.32.13 Setgz
8.32.14 SetString
8.33 oemolstreambase
8.34 OEQAtomBase
8.34.1 GetQAtoms
8.34.2 GetQBonds
8.35 OEQBase
8.35.1 SetExpr
8.35.2 GetExpr
8.36 OEQBondBase
8.37 OEQMol
8.37.1 Constructors
8.37.2 operator +=
8.37.3 operator OEMolBase
8.37.4 operator OEQMolBase
8.37.5 SCMol
8.37.6 QMol
8.38 OEQMolBase
8.38.1 operator=
8.38.2 operator +=
8.38.3 BuildExpressions
8.38.4 GetQAtoms
8.38.5 GetQBonds
8.39 OEQuaternion
8.40 OERotMatrix
8.41 OEResidue
8.41.1 operator =
8.41.2 operator bool
8.41.3 GetAlternateLocation
8.41.4 GetBFactor
8.41.5 GetChainID
8.41.6 GetFragmentNumber
8.41.7 GetInsertCode
8.41.8 GetModelNumber
8.41.9 GetName
8.41.10 GetOccupancy
8.41.11 GetResidueNumber
8.41.12 GetSecondaryStructure
8.41.13 GetSerialNumber
8.41.14 IsHetAtom
8.41.15 SetAlternateLocation
8.41.16 SetBFactor
8.41.17 SetChainID
8.41.18 SetFragmentNumber
8.41.19 SetHetAtom
8.41.20 SetInsertCode
8.41.21 SetModelNumber
8.41.22 SetName
8.41.23 SetOccupancy
8.41.24 SetResidueNumber
8.41.25 SetSecondaryStructure
8.41.26 SetSerialNumber
8.42 OESubSearch
8.42.1 Constructors
8.42.2 operator =
8.42.3 operator bool
8.42.4 AddConstraint
8.42.5 AtomMatch
8.42.6 ClearConstraints
8.42.7 GetMaxMatches
8.42.8 GetPattern
8.42.9 Init
8.42.10 Match
8.42.11 SingleMatch
8.42.12 SetMaxMatches
8.43 OETrans
8.43.1 Construction and Initialization
8.43.2 Adding Transformations
8.43.3 OETransBase Access
8.43.4 Transform
8.44 OETransBase
8.44.1 CreateCopy
8.44.2 Transform
8.44.3 Protected Transformations
8.45 OETranslation
8.46 OEUniMolecularRxn
8.46.1 Constructors
8.46.2 Init
8.46.3 operator()
8.46.4 operator bool
8.47 OEVectorBindings
8.47.1 Constructors
8.47.2 operator=
8.47.3 Add
8.47.4 Get
9. OEChem Functions
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
10. OEChem Functors
10.1 OEAtomIsInResidue
10.1.1 Constructor
10.1.2 operator()
10.2 OEAtomIsInRing
10.2.1 Constructor
10.2.2 operator()
10.3 OEBondIsInRing
10.3.1 Constructor
10.3.2 operator()
10.4 OEGetNbrAtom
10.4.1 Constructor
10.4.2 operator()
10.5 OEHasAlphaBetaUnsat
10.5.1 Constructor
10.5.2 operator()
10.6 OEHasAtomicNum
10.6.1 Constructor
10.6.2 operator()
10.7 OEHasAtomIdx
10.7.1 Constructor
10.7.2 operator()
10.8 OEHasAtomName
10.8.1 Constructor
10.8.2 operator()
10.9 OEHasAtomStereoSpecified
10.9.1 Constructor
10.9.2 operator()
10.10 OEHasBondIdx
10.10.1 Constructor
10.10.2 operator()
10.11 OEHasBondStereoSpecified
10.11.1 Constructor
10.11.2 operator()
10.12 OEHasChainID
10.12.1 Constructor
10.12.2 operator()
10.13 OEHasConfIdx
10.13.1 Constructor
10.13.2 operator()
10.14 OEHasFragmentNumber
10.14.1 Constructor
10.14.2 operator()
10.15 OEHasIdx
10.15.1 Constructor
10.15.2 operator()
10.16 OEHasMapIdx
10.16.1 Constructor
10.16.2 operator()
10.17 OEHasOrder
10.17.1 Constructor
10.17.2 operator()
10.18 OEHasResidueNumber
10.18.1 Constructor
10.18.2 operator()
10.19 OEIsAromaticAtom
10.19.1 Constructor
10.19.2 operator()
10.20 OEIsAromaticBond
10.20.1 Constructor
10.20.2 operator()
10.21 OEIsCAlpha
10.21.1 Constructor
10.21.2 operator()
10.22 OEIsCarbon
10.22.1 Constructor
10.22.2 operator()
10.23 OEIsChiralAtom
10.23.1 Constructor
10.23.2 operator()
10.24 OEIsChiralBond
10.24.1 Constructor
10.24.2 operator()
10.25 OEIsHalogen
10.25.1 Constructor
10.25.2 operator()
10.26 OEIsHeavy
10.26.1 Constructor
10.26.2 operator()
10.27 OEIsHydrogen
10.27.1 Constructor
10.27.2 operator()
10.28 OEIsMember
10.28.1 Constructors
10.28.2 operator()
10.29 OEIsMemberPtr
10.29.1 Constructors
10.29.2 operator()
10.29.3 CreateCopy()
10.30 OEIsNitrogen
10.30.1 Constructor
10.30.2 operator()
10.31 OEIsOxygen
10.31.1 Constructor
10.31.2 operator()
10.32 OEIsPhosphorus
10.32.1 Constructor
10.32.2 operator()
10.33 OEIsPolar
10.33.1 Constructor
10.33.2 operator()
10.34 OEIsPolarHydrogen
10.34.1 Constructor
10.34.2 operator()
10.35 OEIsRGroup
10.35.1 Constructor
10.35.2 operator()
10.36 OEIsRotor
10.36.1 Constructor
10.36.2 operator()
10.37 OEIsSulfur
10.37.1 Constructor
10.37.2 operator()
10.38 OEMatchFunc
10.38.1 Constructor
10.38.2 operator()
10.38.3 typedefs
10.39 OENthAtom
10.39.1 Constructor
10.39.2 operator()
10.40 OEPartPred
10.40.1 Constructor
10.40.2 SelectPart
10.40.3 operator()
11. OEChem Constants
11.1 OEAroModel Constants
12. OEChem Template Functions
12.1 OECalcInertialTensor
12.2 OESetCoordsToInertialFrame
13. OEChem Namespaces
13.1 OEAroType
13.2 OECounts
13.3 OEElemNo
13.4 OEExprOpts
13.4.1 Mass
13.4.2 HCount
13.4.3 ImplicitHCount
13.4.4 FormalCharge
13.4.5 StrictFormalCharge
13.4.6 Degree
13.4.7 ExplicitDegree
13.4.8 Valence
13.4.9 Hybridization
13.4.10 AtomicNumber
13.4.11 EqMetal
13.4.12 EqHalogen
13.4.13 EqON
13.4.14 EqONS
13.4.15 EqPS
13.4.16 EqAromatic
13.4.17 EqCHalogen
13.4.18 EqCAliphaticONS
13.4.19 EqCPSAcidRoot
13.4.20 EqKetoneSulfoneRoot
13.4.21 BondOrder
13.4.22 EqSingleDouble
13.4.23 EqDoubleTriple
13.4.24 EqNotAromatic
13.4.25 Aromaticity
13.4.26 RingMember
13.4.27 Chiral/Stereo
13.4.28 IntType
13.4.29 StringType
13.4.30 DefaultAtoms
13.4.31 DefaultBonds
13.4.32 ExactAtoms
13.4.33 ExactBonds
13.4.34 AutomorphAtoms
13.4.35 AutomorphBonds
13.5 OEExprType
13.6 OEFormat
13.7 OEFuzzVal
13.8 OEIFlavor
13.8.1 OEIFlavor::Generic
13.8.2 OEIFlavor::MMOD
13.8.3 OEIFlavor::MOL2
13.8.4 OEIFlavor::PDB
13.8.5 OEIFlavor::SMI
13.8.6 OEIFlavor::XYZ
13.9 OEOFlavor
13.9.1 OEOFlavor::CAN
13.9.2 OEOFlavor::Generic
13.9.3 OEOFlavor::ISM
13.9.4 OEOFlavor::MDL
13.9.5 OEOFlavor::MF
13.9.6 OEOFlavor::MMOD
13.9.7 OEOFlavor::MOL2
13.9.8 OEOFlavor::MOL2H
13.9.9 OEOFlavor::MOPAC
13.9.10 OEOFlavor::PDB
13.9.11 OEOFlavor::RDF
13.9.12 OEOFlavor::SDF
13.9.13 OEOFlavor::SMI
13.10 OEHybridization
13.11 OEHydrogenMode
13.12 OEMCMolType
13.13 OEMDLOFlag
13.14 OEMModTypes
13.15 OEMolBaseType
13.16 OEMOPACOFlag
13.17 OEPDBAtomName
13.18 OEPDBIFlag
13.19 OEPDBOFlag
13.20 OEPreserveResInfo
13.21 OEProperty
13.22 OEQMolType
13.23 OEResidueIndex
13.24 OERxnRole
13.25 OESmiFlag
13.26 OETriposType
13.27 OEWriteMolReturnCode
OEChem - API Manual
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OEChem - API Manual
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Documentation released on June 4, 2008.
