OEChem Classes

• OEAbsCanonicalConfTest
  • CombineMols
  • CompareMols
  • CreateCopy

• OEAbsoluteConfTest
  • Constructors
  • CombineMols
  • CompareMols
  • CreateCopy

• OEAtomBase
  • operator=
  • AddBond
  • Clear
  • GetAtomicNum
  • GetAtoms
  • GetBond
  • GetBonds
  • GetDegree
  • GetExplicitDegree
  • GetExplicitHCount
  • GetExplicitValence
  • GetFormalCharge
  • GetHvyDegree
  • GetHvyValence
  • GetHyb
  • GetIdx
  • GetImplicitHCount
  • GetIntType
  • GetIsotope
  • GetMapIdx
  • GetName
  • GetParent
  • GetPartialCharge
  • GetRadius
  • GetRxnRole
  • GetStereo
  • GetSymmetryClass
  • GetTotalHCount
  • GetType
  • GetValence
  • HasStereoSpecified
  • IsAromatic
  • IsCarbon
  • IsChiral
  • IsConnected
  • IsDataType
  • IsDeleted
  • IsHalogen
  • IsHydrogen
  • IsInRing
  • IsMetal
  • IsNitrogen
  • IsOxygen
  • IsPhosphorus
  • IsPolar
  • IsPolarHydrogen
  • IsSulfur
  • OrderBonds
  • RemoveBond
  • SetAromatic
  • SetAtomicNum
  • SetChiral
  • SetFormalCharge
  • SetHyb
  • SetIdx
  • SetImplicitHCount
  • SetInRing
  • SetIntType
  • SetIsotope
  • SetMapIdx
  • SetName
  • SetPartialCharge
  • SetRadius
  • SetRxnRole
  • SetStereo
  • SetSymmetryClass
  • SetType
  • Sweep

• OEAtomIsInResidue
  • Constructors
  • operator()
  • CreateCopy

• OEAtomIsInRing
  • operator()
  • CreateCopy

• OEBondBase
  • operator=
  • Clear
  • GetBgn
  • GetBgnIdx
  • GetEnd
  • GetEndIdx
  • GetIdx
  • GetIntType
  • GetNbr
  • GetOrder
  • GetParent
  • GetStereo
  • GetType
  • HasStereoSpecified
  • IsAromatic
  • IsChiral
  • IsDataType
  • IsDeleted
  • IsInRing
  • IsRotor
  • SetAromatic
  • SetBgn
  • SetChiral
  • SetEnd
  • SetIdx
  • SetInRing
  • SetIntType
  • SetOrder
  • SetStereo
  • SetType
  • SwapEnds
  • Sweep

• OEBondIsInRing
  • operator()
  • CreateCopy

• OECliqueSearch
  • Constructors
  • operator=
  • operator bool
  • AddConstraint
  • ClearConstraints
  • GetMaxMatches
  • GetMinAtoms
  • GetPattern
  • GetSaveRange
  • Init
  • Match
  • SetMCSFunc
  • SetMaxMatches
  • SetMinAtoms
  • SetSaveRange
  • SingleMatch

• OEConfBaseT
  • operator=
  • operator C *
  • operator bool
  • AddAtom
  • AddBond
  • Clear
  • Compress
  • Count
  • CreateCopy
  • Delete
  • DeleteAtom
  • DeleteBond
  • GetAtom
  • GetAtoms
  • GetBond
  • GetBonds
  • GetCoords
  • GetDataType
  • GetDimension
  • GetEnergy
  • GetIdx
  • GetMCMol
  • GetMaxAtomIdx
  • GetMaxBondIdx
  • GetTitle
  • GetTorsion
  • GetTransform
  • HasPerceived
  • HasTitle
  • IsDataType
  • IsDeleted
  • IsRxn
  • NewAtom
  • NewBond
  • NumAtoms
  • NumBonds
  • OrderAtoms
  • OrderBonds
  • RemoveAtom
  • RemoveBond
  • ResetPerceived
  • SetCoords
  • SetDimension
  • SetEnergy
  • SetIdx
  • SetMCMol
  • SetPerceived
  • SetRxn
  • SetTitle
  • SetTorsion
  • Sweep
  • Transform
  • UnCompress

• OEConfTestBase
  • CombineMols
  • CompareMols
  • CreateCopy

• OECoordArray
  • Constructors
  • operator=
  • operator double *

• OEDefaultConfTest
  • CombineMols
  • CompareMols
  • CreateCopy

• OEExprBase
  • Constructors
  • CreateCopy
  • GetType
  • IsEquivalent

• OEFuzzy
  • Constructors
  • operator!
  • operator!=
  • operator&&
  • operator==
  • operator||
  • operator bool

• OEGetNbrAtom
  • Constructors
  • operator()
  • operator new
  • operator delete
  • CreateCopy

• OEGraphMol
  • Constructors
  • operator=
  • operator bool
  • operator OEMolBase &
  • AddData
  • Clear
  • Compress
  • Count
  • CreateCopy
  • DeleteAtom
  • DeleteBond
  • DeleteData
  • GetAtom
  • GetAtoms
  • GetBond
  • GetBonds
  • GetBoolData
  • GetCoords
  • GetData
  • GetDataIter
  • GetDataType
  • GetDimension
  • GetDoubleData
  • GetEnergy
  • GetFloatData
  • GetIntData
  • GetMaxAtomIdx
  • GetMaxBondIdx
  • GetStringData
  • GetTitle
  • HasData
  • HasPerceived
  • IsDataType
  • IsDeleted
  • IsRxn
  • NewAtom
  • NewBond
  • NumAtoms
  • NumBonds
  • OrderAtoms
  • OrderBonds
  • ResetPerceived
  • SCMol
  • SetBoolData
  • SetCoords
  • SetData
  • SetDimension
  • SetDoubleData
  • SetEnergy
  • SetFloatData
  • SetIntData
  • SetPerceived
  • SetRxn
  • SetStringData
  • SetTitle
  • Sweep
  • UnCompress

• OEHasAtomName
  • Constructors
  • operator()
  • CreateCopy

• OEHasAtomStereoSpecified
  • Constructors
  • operator()
  • CreateCopy

• OEHasAtomicNum
  • Constructors
  • operator()
  • CreateCopy

• OEHasBondStereoSpecified
  • Constructors
  • operator()
  • CreateCopy

• OEHasChainID
  • Constructors
  • operator()
  • CreateCopy

• OEHasFragmentNumber
  • Constructors
  • operator()
  • CreateCopy

• OEHasIdx
  • Constructors
  • operator()
  • CreateCopy

• OEHasMapIdx
  • Constructors
  • operator()
  • CreateCopy

• OEHasOrder
  • Constructors
  • operator()
  • CreateCopy

• OEHasResidueNumber
  • Constructors
  • operator()
  • CreateCopy

• OEInSamePart
  • Constructors
  • operator=
  • operator()
  • CreateCopy

• OEIsAromaticAtom
  • operator()
  • CreateCopy

• OEIsAromaticBond
  • operator()
  • CreateCopy

• OEIsCAlpha
  • operator()
  • CreateCopy

• OEIsCarbon
  • operator()
  • CreateCopy

• OEIsChiralAtom
  • operator()
  • CreateCopy

• OEIsChiralBond
  • operator()
  • CreateCopy

• OEIsHalide
  • operator()
  • CreateCopy

• OEIsHalogen
  • operator()
  • CreateCopy

• OEIsHeavy
  • operator()
  • CreateCopy

• OEIsHydrogen
  • operator()
  • CreateCopy

• OEIsMember
  • Constructors
  • operator=
  • operator()
  • CreateCopy
  • Set

• OEIsMemberPtr
  • Constructors
  • operator=
  • operator()
  • CreateCopy
  • Set

• OEIsNitrogen
  • operator()
  • CreateCopy

• OEIsOxygen
  • operator()
  • CreateCopy

• OEIsPhosphorus
  • operator()
  • CreateCopy

• OEIsPolar
  • operator()
  • CreateCopy

• OEIsPolarHydrogen
  • operator()
  • CreateCopy

• OEIsRGroup
  • Constructors
  • operator()
  • CreateCopy

• OEIsRotor
  • Constructors
  • operator()
  • CreateCopy

• OEIsSulfur
  • operator()
  • CreateCopy

• OEIsomericConfTest
  • Constructors
  • CombineMols
  • CompareMols
  • CreateCopy

• OELibraryGen
  • Constructors
  • operator=
  • operator()
  • operator bool
  • AddStartingMaterial
  • ClearStartingMaterial
  • GetAssignMapIdx
  • GetExplicitHydrogens
  • GetProducts
  • GetRemoveUnmappedFragments
  • GetStartingMaterial
  • GetTitleSeparator
  • GetValenceCorrection
  • Init
  • NumReactants
  • SetAssignMapIdx
  • SetExplicitHydrogens
  • SetRemoveUnmappedFragments
  • SetStartingMaterial
  • SetTitleSeparator
  • SetValenceCorrection

• OELingoSim
  • Constructors
  • operator=
  • GetType
  • Init
  • IsValid
  • SetImpl
  • Similarity

• OEMCMolBaseT
  • operator=
  • operator bool
  • Clear
  • ClearBase
  • ClearMCMol
  • ClearMolBase
  • Compress
  • Count
  • CreateCopy
  • DeleteAtom
  • DeleteBond
  • DeleteConf
  • DeleteConfs
  • GetActive
  • GetAtom
  • GetAtoms
  • GetBond
  • GetBonds
  • GetConf
  • GetConfs
  • GetCoords
  • GetDataType
  • GetDimension
  • GetEnergy
  • GetMaxAtomIdx
  • GetMaxBondIdx
  • GetMaxConfIdx
  • GetTitle
  • HasPerceived
  • IsDataType
  • IsDeleted
  • NewAtom
  • NewBond
  • NewConf
  • NumAtoms
  • NumBonds
  • NumConfs
  • OrderAtoms
  • OrderBonds
  • OrderConfs
  • PopActive
  • PushActive
  • ResetConf
  • ResetPerceived
  • SetActive
  • SetCoords
  • SetDimension
  • SetEnergy
  • SetPerceived
  • SetTitle
  • Sweep
  • SweepConfs
  • UnCompress

• OEMCSFunc
  • operator()
  • CreateCopy

• OEMCSMaxAtoms
  • operator()
  • CreateCopy

• OEMCSMaxAtomsCompleteCycles
  • Constructors
  • operator()
  • CreateCopy

• OEMCSMaxBonds
  • operator()
  • CreateCopy

• OEMCSMaxBondsCompleteCycles
  • Constructors
  • operator()
  • CreateCopy

• OEMCSSearch
  • Constructors
  • operator=
  • operator bool
  • AddConstraint
  • ClearConstraints
  • GetMaxMatches
  • GetMinAtoms
  • GetPattern
  • GetSaveRange
  • Init
  • Match
  • SetMCSFunc
  • SetMaxMatches
  • SetMinAtoms
  • SetSaveRange
  • SingleMatch

• OEMatch
  • Constructors
  • operator=
  • AddPair
  • Clear
  • CreateCopy
  • GetAtoms
  • GetBonds
  • NumAtoms
  • NumBonds

• OEMatchBase
  • Clear
  • CreateCopy
  • GetAtoms
  • GetBonds
  • GetPatternAtoms
  • GetPatternBonds
  • GetTargetAtoms
  • GetTargetBonds
  • NumAtoms
  • NumBonds

• OEMatchFunc
  • Constructors
  • operator()
  • operator bool
  • CreateCopy

• OEMatchPair
  • Constructors
  • operator=

• OEMol
  • Constructors
  • operator=
  • operator bool
  • operator OEMCMolBase &
  • AddData
  • Clear
  • ClearBase
  • ClearMCMol
  • ClearMolBase
  • Compress
  • Count
  • CreateCopy
  • DeleteAtom
  • DeleteBond
  • DeleteConf
  • DeleteConfs
  • DeleteData
  • GetActive
  • GetAtom
  • GetAtoms
  • GetBond
  • GetBonds
  • GetBoolData
  • GetConf
  • GetConfs
  • GetCoords
  • GetData
  • GetDataIter
  • GetDataType
  • GetDimension
  • GetDoubleData
  • GetEnergy
  • GetFloatData
  • GetIntData
  • GetMaxAtomIdx
  • GetMaxBondIdx
  • GetMaxConfIdx
  • GetStringData
  • GetTitle
  • HasData
  • HasPerceived
  • IsDataType
  • IsDeleted
  • IsRxn
  • MCMol
  • NewAtom
  • NewBond
  • NewConf
  • NumAtoms
  • NumBonds
  • NumConfs
  • OrderAtoms
  • OrderBonds
  • OrderConfs
  • PopActive
  • PushActive
  • ResetConf
  • ResetPerceived
  • SCMol
  • SetActive
  • SetBoolData
  • SetCoords
  • SetData
  • SetDimension
  • SetDoubleData
  • SetEnergy
  • SetFloatData
  • SetIntData
  • SetPerceived
  • SetRxn
  • SetStringData
  • SetTitle
  • Sweep
  • SweepConfs
  • UnCompress

• OEMolBase
  • operator=
  • operator bool
  • Clear
  • Compress
  • Count
  • CreateCopy
  • DeleteAtom
  • DeleteBond
  • GetAtom
  • GetAtoms
  • GetBond
  • GetBonds
  • GetCoords
  • GetDimension
  • GetEnergy
  • GetMaxAtomIdx
  • GetMaxBondIdx
  • GetTitle
  • HasPerceived
  • IsDataType
  • IsDeleted
  • IsRxn
  • NewAtom
  • NewBond
  • NumAtoms
  • NumBonds
  • OrderAtoms
  • OrderBonds
  • ResetPerceived
  • SetCoords
  • SetDimension
  • SetEnergy
  • SetPerceived
  • SetRxn
  • SetTitle
  • Sweep
  • UnCompress

• OENbrs
  • Constructors
  • GetBgn
  • GetDist2
  • GetEnd

• OENearestNbrs
  • Constructors
  • GetNbrs

• OENthAtom
  • Constructors
  • operator()
  • CreateCopy

• OEPartPredT
  • Constructors
  • operator=
  • operator()
  • CreateCopy
  • SelectPart

• OEQAtomBase
  • GetParentAtom
  • GetQAtoms
  • GetQBonds
  • IsDataType

• OEQBase
  • GetExpr
  • SetExpr

• OEQBondBase
  • GetParentBond
  • IsDataType

• OEQMol
  • Constructors
  • operator=
  • operator bool
  • operator OEMolBase &
  • operator OEQMolBase &
  • AddData
  • BuildExpressions
  • Clear
  • Compress
  • Count
  • CreateCopy
  • DeleteAtom
  • DeleteBond
  • DeleteData
  • GetAtom
  • GetAtoms
  • GetBond
  • GetBonds
  • GetBoolData
  • GetCoords
  • GetData
  • GetDataIter
  • GetDataType
  • GetDimension
  • GetDoubleData
  • GetEnergy
  • GetFloatData
  • GetIntData
  • GetMaxAtomIdx
  • GetMaxBondIdx
  • GetQAtoms
  • GetQBonds
  • GetStringData
  • GetTitle
  • HasData
  • HasPerceived
  • IsDataType
  • IsDeleted
  • IsRxn
  • NewAtom
  • NewBond
  • NumAtoms
  • NumBonds
  • OrderAtoms
  • OrderBonds
  • QMol
  • ResetPerceived
  • SCMol
  • SetBoolData
  • SetCoords
  • SetData
  • SetDimension
  • SetDoubleData
  • SetEnergy
  • SetFloatData
  • SetIntData
  • SetPerceived
  • SetRxn
  • SetStringData
  • SetTitle
  • Sweep
  • UnCompress

• OEQMolBase
  • Constructors
  • operator=
  • BuildExpressions
  • CreateCopy
  • GetQAtoms
  • GetQBonds
  • IsDataType

• OEQuaternion
  • Constructors
  • operator=
  • CreateCopy
  • Extract
  • GetInverse
  • GetQuaternion
  • _Extract

• OEResidue
  • Constructors
  • operator=
  • operator bool
  • GetAlternateLocation
  • GetBFactor
  • GetChainID
  • GetFragmentNumber
  • GetInsertCode
  • GetModelNumber
  • GetName
  • GetOccupancy
  • GetResidueNumber
  • GetSecondaryStructure
  • GetSerialNumber
  • IsHetAtom
  • SetAlternateLocation
  • SetBFactor
  • SetChainID
  • SetFragmentNumber
  • SetHetAtom
  • SetInsertCode
  • SetModelNumber
  • SetName
  • SetOccupancy
  • SetResidueNumber
  • SetSecondaryStructure
  • SetSerialNumber

• OERotMatrix
  • Constructors
  • operator=
  • CreateCopy
  • Extract
  • GetInverse
  • GetRotMatrix
  • _Extract

• OESDDataPair
  • Constructors
  • GetTag
  • GetValue
  • SetTag
  • SetValue

• OESubSearch
  • Constructors
  • operator=
  • operator bool
  • AddConstraint
  • AtomMatch
  • ClearConstraints
  • GetMaxMatches
  • GetPattern
  • Init
  • Match
  • SetMaxMatches
  • SingleMatch

• OETrans
  • Constructors
  • operator=
  • operator+=
  • operator bool
  • Clear
  • Compress
  • Extract
  • GetInverse
  • GetTransforms
  • PushBack
  • PushFront
  • Transform

• OETransBase
  • CreateCopy
  • Extract
  • GetInverse
  • Transform

• OETranslation
  • Constructors
  • operator=
  • operator+=
  • CreateCopy
  • Extract
  • GetInverse
  • GetTranslation
  • _Extract

• OEUniMolecularRxn
  • Constructors
  • operator=
  • operator()
  • operator bool
  • Init

• OEVectorBindings
  • Constructors
  • operator=
  • Add
  • Get

• oemolistream
  • Constructors
  • operator bool
  • operator OEPlatform::oeistream &
  • GetConfTest
  • GetMCMolBases
  • GetMolBases
  • GetNextMol
  • GetReadFailureCt
  • HasNextMol
  • IncrementReadFailureCt
  • PeekNextMol
  • PushNextMol
  • ResetReadFailureCt
  • SetConfTest
  • SetFlavor
  • SetFormat
  • SetTracer
  • Setgz
  • close
  • eof
  • getbyte
  • getline
  • openstring
  • peekbyte
  • pushline
  • read
  • rewind
  • seek
  • size
  • skip
  • skipbyte
  • skipline
  • tell

• oemolithread
  • Constructors
  • GetIStream
  • GetMolStream
  • SetFlavor
  • SetFormat
  • close
  • openstring

• oemolostream
  • Constructors
  • operator bool
  • operator OEPlatform::oeostream &
  • GetString
  • SetFlavor
  • SetFormat
  • SetString
  • Setgz
  • close
  • flush
  • openstring
  • put
  • seekp
  • tell
  • write

• oemolothread
  • Constructors
  • GetMolStream
  • GetOStream
  • GetString
  • SetFlavor
  • SetFormat
  • close
  • openstring

• oemolstreambase
  • GetBinaryIOHandler
  • GetFlavor
  • GetFormat
  • Getgz
  • SetFlavor
  • SetFormat
  • close
  • open

• oemolthreadbase
  • operator bool
  • GetMol
  • PutMol