Getting Started
Front Matter
Licensing
Installation
Using PyCharm
GCC Licensing
How to import the toolkits
Release Notes
Release Highlights 2018.Oct
Detailed Release Notes
Previous Release Highlights
Toolkit API
Release Cycle
OEChem Toolkit
Introduction
OEChem Theory
OESystem Theory
OEBio Theory
OEGrid Theory
Examples
OEChem API
OESystem API
OEPlatform API
OEMath API
OEBio API
Release Notes
Glossary and Bibliography
Indices and tables
OEDepict Toolkit
Introduction
Theory
Examples
Appendices
API
Release Notes
Glossary and Bibliography
Indices and Tables
Grapheme Toolkit
Introduction
Theory
Examples
API
Preliminary API
Release Notes
Indices and Tables
GraphSim Toolkit
Introduction
Theory
Examples
API
Release Notes
Glossary and Bibliography
Indices and Tables
Lexichem Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
OEMedChem Toolkit
Introduction
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
MolProp Tookit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
Quacpac Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
OEFF Toolkit
Theory
Examples
API
Release Notes
Bibliography
Indices and Tables
OEDocking Toolkit
Introduction
Theory
API
Release Notes
Bibliography
Indices and Tables
Omega Toolkit
Theory
Examples
API
Preliminary API
Release Notes
Bibliography
Indices and Tables
Shape Toolkit
Theory
Examples
API
Deprecated API
Release Notes
Bibliography
Indices and Tables
Spicoli Toolkit
Theory
API
Release Notes
Glossary and Bibliography
Indices and Tables
Spruce Toolkit
Introduction
Theory
Examples
Preliminary API
Release Notes
Indices and Tables
Szmap Toolkit
Introduction
Theory and Examples
API
Release Notes
Bibliography
Indices and Tables
Szybki Toolkit
Theory
API
Examples
Release Notes
Bibliography
Indices and Tables
Zap Toolkit
Theory and Examples
API
Release Notes
Reference
FastROCS Toolkit
Introduction
Theory
Examples
Tutorials
API
Release Notes
Bibliography
Indices and Tables
Toolkits-2018.Oct.1-python
Docs
»
GraphSim Toolkit 2.4.1
»
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
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