Getting Started
Release Notes
Toolkit API
Release Cycle
OEChem Toolkit
OEDepict Toolkit
Grapheme Toolkit
GraphSim Toolkit
Introduction
Theory
Examples
API
OEGraphSim Classes
OECreateFastFPDatabaseOptions
OEFastFPDatabaseParams
OEFastFPDatabase
OEFingerPrint
OEFPDatabase
OEFPDatabaseOptions
OEFPHistogram
OEFPPattern
OEFPTypeBase
OEFPTypeParams
OEFPVariogram
OESimFuncBase
OESimScore
OESimScorePair
OETanimotoSim
OETverskySim
OEGraphSim Constants
OEGraphSim Functions
Release Notes
Glossary and Bibliography
Indices and Tables
Lexichem Toolkit
OEMedChem Toolkit
MolProp Toolkit
Quacpac Toolkit
FastROCS Toolkit
OEFF Toolkit
OEDocking Toolkit
Omega Toolkit
Shape Toolkit
Spicoli Toolkit
Spruce Toolkit
Szmap Toolkit
Szybki Toolkit
Zap Toolkit
Toolkits--python
Docs
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GraphSim Toolkit 2.4.3
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OEGraphSim Classes
OEGraphSim Classes
ΒΆ
OECreateFastFPDatabaseOptions
Constructors
GetFPType
GetNumProcessors
SetNumProcessors
SetTracer
OEFastFPDatabaseParams
Constructors
GetFPTypeBase
GetMolDatabaseFilename
IsInLittleEndian
IsValid
NumFingerPrints
OEFastFPDatabase
Constructors
GetAllScores
GetFingerPrint
GetFPTypeBase
GetHistogram
GetMemoryType
GetMemoryTypeString
GetMoleculeIndex
GetRawScores
GetScores
GetSortedScores
GetSparseMatrix
GetVariogram
IsValid
NumFingerPrints
OEFingerPrint
Constructors
operator=
operator==
operator!=
operator bool
GetFPTypeBase
SetFPTypeBase
OEFPDatabase
Constructors
AddFP
ClearCutoff
GetCutoff
GetDescendingOrder
GetFPTypeBase
GetFingerPrints
GetScores
GetSortedScores
HasCutoff
NumFingerPrints
SetCutoff
SetDescendingOrder
SetSimFunc
OEFPDatabaseOptions
Constructors
operator=
ClearCutoff
GetCutoff
GetDescendingOrder
GetLimit
GetSimFunc
GetTverskyAlpha
GetTverskyBeta
HasCutoff
SetCutoff
SetDescendingOrder
SetLimit
SetSimFunc
SetTverskyCoeffs
OEFPHistogram
Constructors
AddSample
GetBinBoundaries
GetBinCenters
GetBinIdx
GetBinWidth
GetCounts
GetDensity
GetMax
GetMin
Mean
NumBins
NumSamples
Std
OEFPPattern
Constructors
operator=
GetBit
GetSmarts
GetUnhashed
OEFPTypeBase
Constructors
GetFPType
GetFPTypeString
GetFPVersion
GetFPVersionString
OEFPTypeParams
Constructors
GetAtomTypes
GetBondTypes
GetFPType
GetMaxDistance
GetMinDistance
GetNumBits
GetVersion
IsValid
OEFPVariogram
Constructors
AddSample
GetVariogram
OESimFuncBase
Constructors
operator()
CreateCopy
GetSimTypeString
OESimScore
Constructors
GetIdx
GetScore
OESimScorePair
Constructors
GetIdxA
GetIdxB
GetScore
OETanimotoSim
Constructors
operator()
CreateCopy
GetSimTypeString
OETverskySim
Constructors
operator()
CreateCopy
GetAlpha
GetBeta
GetSimTypeString