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OEChemTK -- Python, v1.7.0
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OEChem Classes
ΒΆ
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
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OEChemTK -- Python, v1.7.0
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