OEChem - API Manual
Version 1.3.1
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1 OEChem Library
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1 OEChem Library
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3.1 OEAtomBase
3. OEChem Classes and Member Functions
Subsections
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
OEChem - API Manual
Version 1.3.1
Previous:
1 OEChem Library
Up:
1 OEChem Library
Next:
3.1 OEAtomBase
Documentation released on July 30, 2004.
