OEChem - API Manual
Version 1.3.1
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Front Matter
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OEChem - API Manual
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1. Introduction
Contents
Front Matter
1. Introduction
2. C++ Compilers and Platforms
2.1 Native Compilers
2.2 GNU C/C++ Compilers
2.3 Third Party Compilers
1 OEChem Library
3. OEChem Classes and Member Functions
3.1 OEAtomBase
3.1.1 GetAtomicNum
3.1.2 GetAtoms
3.1.3 GetBond
3.1.4 GetBonds
3.1.5 GetDegree
3.1.6 GetExplicitDegree
3.1.7 GetExplicitHCount
3.1.8 GetExplicitValence
3.1.9 GetFormalCharge
3.1.10 GetHvyDegree
3.1.11 GetHvyValence
3.1.12 GetHyb
3.1.13 GetIdx
3.1.14 GetImplicitHCount
3.1.15 GetIntType
3.1.16 GetIsotope
3.1.17 GetMapIdx
3.1.18 GetName
3.1.19 GetParent
3.1.20 GetPartialCharge
3.1.21 GetRadius
3.1.22 GetRxnRole
3.1.23 GetSymmetryClass
3.1.24 GetTotalHCount
3.1.25 GetType
3.1.26 GetValence
3.1.27 IsAromatic
3.1.28 IsCarbon
3.1.29 IsConnected
3.1.30 IsHalogen
3.1.31 IsHydrogen
3.1.32 IsInRing
3.1.33 IsMetal
3.1.34 IsNitrogen
3.1.35 IsOxygen
3.1.36 IsPhosphorus
3.1.37 IsPolar
3.1.38 IsPolarHydrogen
3.1.39 IsSulfur
3.1.40 SetAromatic
3.1.41 SetAtomicNum
3.1.42 SetFormalCharge
3.1.43 SetHyb
3.1.44 SetImplicitHCount
3.1.45 SetIntType
3.1.46 SetInRing
3.1.47 SetIsotope
3.1.48 SetMapIdx
3.1.49 SetName
3.1.50 SetPartialCharge
3.1.51 SetRadius
3.1.52 SetRxnRole
3.1.53 SetStereo
3.1.54 SetSymmetryClass
3.1.55 SetType
3.2 OEBondBase
3.2.1 GetBgn
3.2.2 GetBgnIdx
3.2.3 GetEnd
3.2.4 GetEndIdx
3.2.5 GetIdx
3.2.6 GetIntType
3.2.7 GetNbr
3.2.8 GetOrder
3.2.9 GetParent
3.2.10 GetType
3.2.11 IsAromatic
3.2.12 IsInRing
3.2.13 IsRotor
3.2.14 SetAromatic
3.2.15 SetBgn
3.2.16 SetEnd
3.2.17 SetIntType
3.2.18 SetInRing
3.2.19 SetOrder
3.2.20 SetStereo
3.2.21 SetType
3.2.22 SwapEnds
3.3 OECartesianToInternal
3.3.1 reset
3.3.2 update
3.4 OECliqueSearch
3.4.1 Constructors
3.4.2 AddConstraint
3.4.3 ClearConstraints
3.4.4 GetMaxMatches
3.4.5 GetMinAtoms
3.4.6 GetPattern
3.4.7 GetSaveRange
3.4.8 Init
3.4.9 Match
3.4.10 SingleMatch
3.5 OEConfBase
3.6 OEConfBaseT
3.6.1 coord_type
3.6.2 Copy
3.6.3 Constructors
3.6.4 operator=
3.6.5 AddAtom
3.6.6 AddBond
3.6.7 RemoveAtom
3.6.8 RemoveBond
3.6.9 MCMol
3.6.10 Conformer Indices
3.6.11 SetCoords
3.6.12 GetCoords
3.6.13 Deletion
3.6.14 Torsions
3.6.15 Transformations
3.6.16 Title
3.6.17 OEMolBase
3.6.18 OEBase
3.7 OEConfTest
3.7.1 CompareMols
3.7.2 CreateCopy
3.7.3 OEDefaultConfTest
3.7.4 OEIsomericConfTest
3.7.5 OEAbsoluteConfTest
3.7.6 OEAbsCanonicalConfTest
3.8 OEEuler
3.9 OEExprBase
3.9.1 IsEquivalent
3.9.2 CreateCopy
3.9.3 GetType
3.10 OEFuzzy
3.10.1 Constructor
3.10.2 operator bool
3.10.3 operator !
3.10.4 operator &&
3.10.5 operator
3.10.6 operator ==
3.10.7 operator !=
3.11 OEInternalToCartesian
3.11.1 reset
3.11.2 update
3.12 OELibaryGen
3.12.1 Constructors
3.12.2 AddStartingMaterial
3.12.3 operator()
3.12.4 operator bool
3.12.5 ClearStartingMaterial
3.12.6 GetExplicitHydrogens
3.12.7 GetProducts
3.12.8 GetReactants
3.12.9 GetValenceCorrection
3.12.10 Init
3.12.11 NumReactants
3.12.12 SetExplicitHydrogens
3.12.13 SetStartingMaterial
3.12.14 SetValenceCorrection
3.13 OEMatch
3.13.1 OEMatch Constructors
3.13.2 operator =
3.13.3 AddPair
3.13.4 CreateCopy
3.13.5 GetAtoms
3.13.6 GetBonds
3.13.7 GetPatternAtoms
3.13.8 GetPatternBonds
3.13.9 GetTargetAtoms
3.13.10 GetTargetBonds
3.13.11 NumAtoms
3.13.12 NumBonds
3.14 OEMatchBase
3.14.1 CreateCopy
3.14.2 GetAtoms
3.14.3 GetBonds
3.14.4 GetPatternAtoms
3.14.5 GetPatternBonds
3.14.6 GetTargetAtoms
3.14.7 GetTargetBonds
3.14.8 NumAtoms
3.14.9 NumBonds
3.15 OEMatchPair
3.15.1 Constructors
3.15.2 operator =
3.16 OEMCMolBase
3.17 OEMCMolBaseT
3.17.1 ConfType
3.17.2 Copy
3.17.3 Constructors
3.17.4 operator=
3.17.5 Active Conformer
3.17.6 GetMaxConfIdx
3.17.7 NewConf
3.17.8 NumConfs
3.17.9 GetConf
3.17.10 Delete Conformers
3.17.11 SweepConfs
3.17.12 OrderConfs
3.17.13 GetConfs
3.17.14 OEMolBase
3.17.15 OEBase
3.18 OEMCSFunc
3.18.1 operator()
3.18.2 CreateCopy
3.19 OEMCSMaxAtoms
3.20 OEMCSMaxBonds
3.21 OEMCSMaxAtomsCompleteCycles
3.21.1 Constructor
3.22 OEMCSSearch
3.22.1 Constructor
3.22.2 operator=
3.22.3 operator bool
3.22.4 AddConstraint
3.22.5 ClearConstraints
3.22.6 GetMaxMatches
3.22.7 GetMinAtoms
3.22.8 GetPattern
3.22.9 GetSaveRange
3.22.10 Init
3.22.11 Match
3.22.12 SetMCSFunc
3.22.13 SetMaxMatches
3.22.14 SetMinAtoms
3.22.15 SetSaveRange
3.22.16 SingleMatch
3.23 OEMol
3.23.1 Constructors
3.23.2 operator =
3.23.3 operator bool
3.23.4 ConfIdxArraySize
3.23.5 DeleteConfs
3.23.6 DeleteConf
3.23.7 GetActive
3.23.8 GetConf
3.23.9 GetConfs
3.23.10 IsDeleted
3.23.11 NewConf
3.23.12 NumConfs
3.23.13 OrderConfs
3.23.14 PopActive
3.23.15 PushActive
3.23.16 ResetConf
3.23.17 SetActive
3.23.18 SweepConfs
3.24 OEMolBase
3.24.1 operator =
3.24.2 operator +=
3.24.3 operator bool
3.24.4 Clear
3.24.5 Compress
3.24.6 DeleteAtom
3.24.7 DeleteBond
3.24.8 GetAtom
3.24.9 GetAtoms
3.24.10 GetBond
3.24.11 GetBonds
3.24.12 GetCoords
3.24.13 GetDimension
3.24.14 GetEnergy
3.24.15 GetMaxAtomIdx
3.24.16 GetMaxBondIdx
3.24.17 GetTitle
3.24.18 IsRxn
3.24.19 NewAtom
3.24.20 NewBond
3.24.21 NumAtoms
3.24.22 NumBonds
3.24.23 OrderAtoms
3.24.24 OrderBonds
3.24.25 SetCoords
3.24.26 SetDimension
3.24.27 SetEnergy
3.24.28 SetRxn
3.24.29 SetTitle
3.24.30 Sweep
3.24.31 UnCompress
3.25 oemolistream
3.25.1 operator
3.25.2 close
3.25.3 GetFlavor
3.25.4 GetFormat
3.25.5 Getgz
3.25.6 open
3.25.7 SetConfTest
3.25.8 SetFormat
3.25.9 SetFlavor
3.26 oemolostream
3.26.1 operator
3.26.2 close
3.26.3 GetFormat
3.26.4 open
3.26.5 SetFormat
3.27 OEQAtomBase
3.27.1 GetQAtoms
3.27.2 GetQBonds
3.28 OEQBase
3.28.1 SetExpr
3.28.2 GetExpr
3.29 OEQBondBase
3.30 OEQMol
3.30.1 Constructors
3.30.2 operator +=
3.30.3 operator OEMolBase
3.30.4 operator OEQMolBase
3.30.5 SCMol
3.30.6 QMol
3.31 OEQMolBase
3.31.1 operator=
3.31.2 operator +=
3.31.3 BuildExpressions
3.31.4 GetQAtoms
3.31.5 GetQBonds
3.32 OEQuaternion
3.33 OERotMatrix
3.34 OEResidue
3.34.1 operator =
3.34.2 operator bool
3.34.3 GetAlternateLocation
3.34.4 GetBFactor
3.34.5 GetChainID
3.34.6 GetFragmentNumber
3.34.7 GetInsertCode
3.34.8 GetModelNumber
3.34.9 GetName
3.34.10 GetOccupancy
3.34.11 GetResidueNumber
3.34.12 GetSecondaryStructure
3.34.13 GetSerialNumber
3.34.14 IsHetAtom
3.34.15 SetAlternateLocation
3.34.16 SetBFactor
3.34.17 SetChainID
3.34.18 SetFragmentNumber
3.34.19 SetHetAtom
3.34.20 SetInsertCode
3.34.21 SetModelNumber
3.34.22 SetName
3.34.23 SetOccupancy
3.34.24 SetResidueNumber
3.34.25 SetSecondaryStructure
3.34.26 SetSerialNumber
3.35 OESubSearch
3.35.1 Constructors
3.35.2 operator =
3.35.3 operator bool
3.35.4 AddConstraint
3.35.5 AtomMatch
3.35.6 ClearConstraints
3.35.7 GetMaxMatches
3.35.8 GetPattern
3.35.9 Init
3.35.10 Match
3.35.11 SingleMatch
3.35.12 SetMaxMatches
3.36 OETrans
3.36.1 Construction and Initialization
3.36.2 Adding Transformations
3.36.3 OETransBase Access
3.36.4 Transform
3.37 OETransBase
3.37.1 CreateCopy
3.37.2 Transform
3.37.3 Protected Transformations
3.38 OETranslation
3.39 OEUniMolecularRxn
3.39.1 Constructors
3.39.2 Init
3.39.3 operator()
3.39.4 operator bool
3.40 OEVectorBindings
3.40.1 Constructors
3.40.2 operator=
3.40.3 Add
3.40.4 Get
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
5. OEChem Functors
5.1 OEHasIdx
5.1.1 Constructor
5.1.2 operator()
5.1.3 Typedefs
5.2 OEHasAtomName
5.2.1 Constructor
5.2.2 operator()
5.3 OEHasChainID
5.3.1 Constructor
5.3.2 operator()
5.4 OEHasResidueNumber
5.4.1 Constructor
5.4.2 operator()
5.5 OEHasFragmentNumber
5.5.1 Constructor
5.5.2 operator()
5.6 OEHasMapIdx
5.6.1 Constructor
5.6.2 operator()
5.7 OEHasAtomicNum
5.7.1 Constructor
5.7.2 operator()
5.8 OEIsRGroup
5.8.1 Constructor
5.8.2 operator()
5.9 OENthAtom
5.9.1 Constructor
5.9.2 operator()
5.10 OEMatchFunc
5.10.1 Constructor
5.10.2 operator()
5.10.3 typedefs
5.11 OEIsHydrogen
5.11.1 Constructor
5.11.2 operator()
5.12 OEIsHeavy
5.12.1 Constructor
5.12.2 operator()
5.13 OEIsPolar
5.13.1 Constructor
5.13.2 operator()
5.14 OEIsPolarHydrogen
5.14.1 Constructor
5.14.2 operator()
5.15 OEIsCarbon
5.15.1 Constructor
5.15.2 operator()
5.16 OEIsCAlpha
5.16.1 Constructor
5.16.2 operator()
5.17 OEIsNitrogen
5.17.1 Constructor
5.17.2 operator()
5.18 OEIsOxygen
5.18.1 Constructor
5.18.2 operator()
5.19 OEIsHalogen
5.19.1 Constructor
5.19.2 operator()
5.20 OEIsSulfur
5.20.1 Constructor
5.20.2 operator()
5.21 OEIsPhosphorus
5.21.1 Constructor
5.21.2 operator()
5.22 OEIsAromaticAtom
5.22.1 Constructor
5.22.2 operator()
5.23 OEAtomIsInRing
5.23.1 Constructor
5.23.2 operator()
5.24 OEIsChiralAtom
5.24.1 Constructor
5.24.2 operator()
5.25 OEHasAtomStereoSpecified
5.25.1 Constructor
5.25.2 operator()
5.26 OEHasAlphaBetaUnsat
5.26.1 Constructor
5.26.2 operator()
5.27 OEAtomIsInResidue
5.27.1 Constructor
5.27.2 operator()
5.28 OEHasOrder
5.28.1 Constructor
5.28.2 operator()
5.29 OEBondIsInRing
5.29.1 Constructor
5.29.2 operator()
5.30 OEIsRotor
5.30.1 Constructor
5.30.2 operator()
5.31 OEIsChiralBond
5.31.1 Constructor
5.31.2 operator()
5.32 OEHasBondStereoSpecified
5.32.1 Constructor
5.32.2 operator()
5.33 OEIsAromaticBond
5.33.1 Constructor
5.33.2 operator()
5.34 OEGetNbrAtom
5.34.1 Constructor
5.34.2 operator()
5.35 OEPartPred
5.35.1 Constructor
5.35.2 SelectPart
5.35.3 operator()
5.36 OEIsMember
5.36.1 Constructors
5.36.2 operator()
5.37 OEIsMemberPtr
5.37.1 Constructors
5.37.2 operator()
5.37.3 CreateCopy()
6. OEChem Constants
6.1 OEAroModel Constants
7. OEChem Template Functions
7.1 OECalcInertialTensor
7.2 OESetCoordsToInertialFrame
8. OEChem Namespaces
8.1 OEAroType
8.2 OECounts
8.3 OEElemNo
8.4 OEExprOpts
8.4.1 Mass
8.4.2 HCount
8.4.3 ImplicitHCount
8.4.4 FormalCharge
8.4.5 StrictFormalCharge
8.4.6 Degree
8.4.7 ExplicitDegree
8.4.8 Valence
8.4.9 Hybridization
8.4.10 AtomicNumber
8.4.11 EqMetal
8.4.12 EqHalogen
8.4.13 EqON
8.4.14 EqONS
8.4.15 EqPS
8.4.16 EqAromatic
8.4.17 EqCHalogen
8.4.18 EqCAliphaticONS
8.4.19 EqCPSAcidRoot
8.4.20 EqKetoneSulfoneRoot
8.4.21 BondOrder
8.4.22 EqSingleDouble
8.4.23 EqDoubleTriple
8.4.24 EqNotAromatic
8.4.25 Aromaticity
8.4.26 RingMember
8.4.27 Chiral/Stereo
8.4.28 IntType
8.4.29 StringType
8.4.30 DefaultAtoms
8.4.31 DefaultBonds
8.4.32 ExactAtoms
8.4.33 ExactBonds
8.4.34 AutomorphAtoms
8.4.35 AutomorphBonds
8.5 OEExprType
8.6 OEFormat
8.7 OEFuzzVal
8.8 OEIFlavor
8.8.1 OEIFlavor::Generic
8.8.2 OEIFlavor::MMOD
8.8.3 OEIFlavor::MOL2
8.8.4 OEIFlavor::PDB
8.8.5 OEIFlavor::SMI
8.8.6 OEIFlavor::XYZ
8.9 OEOFlavor
8.9.1 OEOFlavor::CAN
8.9.2 OEOFlavor::Generic
8.9.3 OEOFlavor::ISM
8.9.4 OEOFlavor::MDL
8.9.5 OEOFlavor::MF
8.9.6 OEOFlavor::MMOD
8.9.7 OEOFlavor::MOL2
8.9.8 OEOFlavor::MOL2H
8.9.9 OEOFlavor::MOPAC
8.9.10 OEOFlavor::PDB
8.9.11 OEOFlavor::RDF
8.9.12 OEOFlavor::SDF
8.9.13 OEOFlavor::SMI
8.10 OEHybridization
8.11 OEHydrogenMode
8.12 OEMCMolType
8.13 OEMDLOFlag
8.14 OEMModTypes
8.15 OEMolBaseType
8.16 OEMOPACOFlag
8.17 OEPDBAtomName
8.18 OEPDBIFlag
8.19 OEPDBOFlag
8.20 OEProperty
8.21 OEQMolType
8.22 OEResidueIndex
8.23 OERxnRole
8.24 OESmiFlag
8.25 OETriposType
2 OESystem Library
9. OESystem Classes and Member Functions
9.1 OEBase
9.1.1 Constructors
9.1.2 AddData
9.1.3 Clear
9.1.4 CreateCopy
9.1.5 DeleteData
9.1.6 GetBoolData
9.1.7 GetData
9.1.8 GetDataIter
9.1.9 GetDataType
9.1.10 GetDoubleData
9.1.11 GetFloatData
9.1.12 GetIntData
9.1.13 GetStringData
9.1.14 HasData
9.1.15 IsDataType
9.1.16 SetBoolData
9.1.17 SetData
9.1.18 SetDoubleData
9.1.19 SetFloatData
9.1.20 SetIntData
9.1.21 SetStringData
9.2 OEBaseData
9.2.1 Constructor
9.2.2 CreateCopy
9.2.3 GetDataType
9.2.4 GetSize
9.2.5 GetTag
9.3 OEBitVector
9.3.1 Constructors
9.3.2 ClearBits
9.3.3 CountBits
9.3.4 FirstBit
9.3.5 FromHexString
9.3.6 GetData
9.3.7 GetSize
9.3.8 IsBitOn
9.3.9 IsEmpty
9.3.10 LastBit
9.3.11 NegateBits
9.3.12 NextBit
9.3.13 PrevBit
9.3.14 SetBitOff
9.3.15 SetBitOn
9.3.16 SetSize
9.3.17 ToggleBit
9.3.18 ToHexString
9.4 OEContainer
9.4.1 Constructors
9.5 OEDots
9.5.1 Constructors
9.5.2 GetCounts
9.5.3 Total
9.5.4 Update
9.6 OEErrorHandler
9.6.1 Error
9.6.2 Fatal
9.6.3 GetStrict
9.6.4 Info
9.6.5 SetOutputStream
9.6.6 SetStrict
9.6.7 Usage
9.6.8 Warning
9.7 OEErrorHandlerImplBase
9.8 OEInterface
9.8.1 Factory
9.8.2 Has
9.8.3 Get
9.8.4 SetOrderPriority
9.8.5 SetName
9.8.6 SetInstance
9.8.7 SetBrief
9.8.8 AddDetail
9.8.9 GetOrderPriority
9.8.10 GetName
9.8.11 GetInstance
9.8.12 GetBrief
9.8.13 GetDetail
9.8.14 AddParameter
9.8.15 DeleteParameter
9.8.16 GetParameter
9.8.17 GetParameters
9.8.18 AddInterface
9.8.19 DeleteInterface
9.8.20 GetInterface
9.8.21 GetInterfaces
9.8.22 Parent
9.8.23 Clear
9.8.24 Constructor
9.8.25 Destructor
9.8.26 Copy Constructor
9.8.27 Assignment operator
9.9 OEParameter
9.9.1 IsSet
9.9.2 SetName
9.9.3 SetInstance
9.9.4 SetBrief
9.9.5 SetStringValue
9.9.6 SetStringDefault
9.9.7 SetHasValue
9.9.8 SetHasDefault
9.9.9 SetRequired
9.9.10 SetKeyless
9.9.11 SetVisibility
9.9.12 SetOrderPriority
9.9.13 AddDetail
9.9.14 AddAlias
9.9.15 AddLegalValue
9.9.16 AddIllegaValue
9.9.17 AddLegalRange
9.9.18 AddIllegalRange
9.9.19 GetName
9.9.20 GetInstance
9.9.21 GetBrief
9.9.22 GetStringValue
9.9.23 GetStringDefault
9.9.24 GetHasValue
9.9.25 GetHasDefault
9.9.26 GetRequired
9.9.27 GetKeyless
9.9.28 GetVisibility
9.9.29 GetOrderPriority
9.9.30 GetDetail
9.9.31 GetAlaises
9.9.32 GetLegalValues
9.9.33 GetIllegalValues
9.9.34 GetLegalRanges
9.9.35 GetIllegalRanges
9.9.36 Load
9.9.37 LoadValue
9.9.38 LoadDefault
9.9.39 IsLegalString
9.9.40 IsSetToString
9.9.41 TypeParameterTypeID
9.9.42 ClassID
9.9.43 WriteValueAndDefaultBinary
9.9.44 ReadValueAndDefaultBinary
9.9.45 ValueAndDefaultBinarySize
9.9.46 CreateCopy
9.9.47 Destructor
9.10 OERandom
9.10.1 Constructor
9.10.2 NextFloat
9.10.3 Seed
9.10.4 TimeSeed
9.11 OEStopWatch
9.11.1 Elapsed
9.11.2 Lap
9.11.3 Start
10. OESystem Functions
10.1 OEBitVectorAnd
10.2 OEBitVectorEqual
10.3 OEBitVectorNot
10.4 OEBitVectorOr
10.5 OEBitVectorSub
10.6 OEBitVectorXor
10.7 OEGetTag
10.8 OEHasTag
10.9 OENumberToString
10.10 OEStringJoin
10.11 OEStringLower
10.12 OEStringMatch
10.13 OEStringSimplifyWhiteSpace
10.14 OEStringStripWhiteSpace
10.15 OEStringTokenize
10.16 OEStringTokenizeQuoted
10.17 OEStringToNumber
10.18 OEStringTranslate
10.19 OEStringUpper
10.20 OETanimoto
10.21 StringTo
10.22 ToString
10.23 OEConfigure
10.23.1 Parameter record format
10.23.2 Category record format
10.24 OECheckHelp
10.25 OEParseCommandLine
10.26 OEParseCommandLineLW
10.27 OEWriteSettings
11. OESystem Templates
11.1 OEAnd
11.1.1 Constructor
11.2 OEGetDataType
11.3 OEIter
11.3.1 Constructors
11.3.2 operator =
11.3.3 operator ==
11.3.4 operator !=
11.3.5 operator bool
11.3.6 operator
11.3.7 operator *
11.3.8 operator ++
11.3.9 operator -
11.3.10 operator +=
11.3.11 operator -=
11.3.12 Copy
11.3.13 ToFirst
11.3.14 ToLast
11.3.15 Sort
11.4 OEIterBase
11.5 OENot
11.5.1 Constructor
11.6 OEOr
11.6.1 Constructor
11.7 OETypeId
11.8 OEUnaryFunction
11.8.1 Specializations
11.9 OEUnaryPredicate
11.10 OEFactory
11.10.1 Register
11.10.2 Construct
11.11 OETypedParameter
11.11.1 SetValue
11.11.2 SetDefault
11.11.3 GetValue
11.11.4 GetDefault
11.11.5 GetSetting
11.11.6 TypedParameterTypedID
12. OESystem Globals
12.1 OEThrow
3 OEMath Library
13. OEMath Constants
13.1 Deg2Rad
13.2 Pi
13.3 Pi2
13.4 Rad2Deg
14. OEMath Template Functions
14.1 OEGeom2DAdd
14.2 OEGeom2DAngle
14.3 OEGeom2DCopy
14.4 OEGeom2DDistance
14.5 OEGeom2DDistance2
14.6 OEGeom2DDotProd
14.7 OEGeom2DMidpoint
14.8 OEGeom2DNormalize
14.9 OEGeom2DSubtract
14.10 OEGeom2DScale
14.11 OEGeom3DAbsTorsion
14.12 OEGeom3DAdd
14.13 OEGeom3DAngle
14.14 OEGeom3DAngleCoord
14.15 OEGeom3DCopy
14.16 OEGeom3DCrossProd
14.17 OEGeom3DDistance
14.18 OEGeom3DDistance2
14.19 OEGeom3DDotProd
14.20 OEGeom3DEulerRotate
14.21 OEGeom3DMidpoint
14.22 OEGeom3DNormalize
14.23 OEGeom3DRotate
14.24 OEGeom3DRotVectorToTransform
14.25 OEGeom3DSubtract
14.26 OEGeom3DScale
14.27 OEGeom3DTorsion
14.28 OEGeom3DTranslate
14.29 OEGeom3DVolume
14.30 OEGeom3DPlanarCoord
14.31 OEGeom3DTetraCoord
14.32 OEGeom3DEulerToRotMatrix
14.33 OEGeomQuaternionMultiply
14.34 OEGeomNormalizeQuaternion
14.35 OEGeomGetQuaternionConjugate
14.36 OEGeom3DQuaternionToRotMatrix
14.37 OEGeom3DMatrixMultiply
14.38 OEGeom3DQuaternionRotate
14.39 OEGeom3DUnitQuaternionRotate
4 OEPlatform Library
15. OEPlatform Classes and Member Functions
15.1 OEDirectoryScan
15.1.1 Constructors
15.1.2 operator bool
15.1.3 Close
15.1.4 Next
15.2 oeifstream
15.2.1 Constructors
15.2.2 fd
15.2.3 openfd
15.3 oeigzstream
15.3.1 Constructors
15.4 oeipstream
15.4.1 Constructors
15.5 oeisstream
15.5.1 Constructors
15.5.2 Operators
15.5.3 clear
15.5.4 getbuffer
15.5.5 reset
15.5.6 set
15.6 oeistdstream
15.6.1 Constructors
15.6.2 clear
15.6.3 set
15.6.4 stream
15.7 oeistream
15.7.1 Constructors
15.7.2 operator
15.7.3 close
15.7.4 get
15.7.5 getbyte
15.7.6 getline
15.7.7 gettoken
15.7.8 open
15.7.9 peekbyte
15.7.10 read
15.7.11 skip
15.7.12 skipbyte
15.7.13 skipline
15.8 oeiwrapperstream
15.8.1 Constructors
15.8.2 clear
15.8.3 set
15.8.4 stream
15.9 OEMutex
15.9.1 Acquire
15.9.2 Release
15.10 OETryMutex
15.10.1 Acquire
15.10.2 Release
15.10.3 Try
15.11 oeofstream
15.11.1 Constructors
15.11.2 append
15.11.3 fd
15.11.4 openfd
15.12 oeogzstream
15.12.1 Constructors
15.13 oeopstream
15.13.1 Constructors
15.14 oeosstream
15.14.1 Constructors
15.14.2 Operators
15.14.3 clear
15.14.4 set
15.14.5 str
15.15 oeostdstream
15.15.1 Constructors
15.15.2 clear
15.15.3 set
15.15.4 stream
15.16 oeostream
15.16.1 Constructors
15.16.2 operator
15.16.3 close
15.16.4 flush
15.16.5 open
15.16.6 putbyte
15.16.7 write
15.17 oeowrapperstream
15.17.1 Constructors
15.17.2 clear
15.17.3 set
15.17.4 stream
15.18 oestream
15.18.1 Constructors
15.18.2 operator bool
15.18.3 eof
15.18.4 length
15.18.5 rewind
15.18.6 seek
15.18.7 size
15.18.8 tell
16. OEPlatform Functions
16.1 OECloseIStream
16.2 OECloseOStream
16.3 OECompressionAvailable
16.4 OECompress
16.5 OECreateDirectory
16.6 oeendl
16.7 oeends
16.8 oeflush
16.9 OEGetUserName
16.10 OEOpenIStream
16.11 OEOpenOStream
16.12 OERegisterIStream
16.13 OERegisterOStream
16.14 OERenameFile
16.15 OESleep
16.16 OEUncompress
16.17 OEUnlink
16.18 OEUnlinkDirectory
16.19 operator
17. OEPlatform Globals
17.1 oeerr
17.2 oein
17.3 oenul
17.4 oeout
About this document ...
OEChem - API Manual
Version 1.3.1
Previous:
Front Matter
Up:
OEChem - API Manual
Next:
1. Introduction
Documentation released on July 30, 2004.