Toolkit Version 2024.2
2024.2 Highlights
OEToolkits 2024.2.1
OEToolkits 2024.2.0
Detailed Release Notes 2024.2
Bioisostere TK 4.1.0
OEChem TK 4.1.1.1
OEChem TK 4.1.1.0
OEPlatform TK 4.1.1
OEBio TK 4.1.1
OEDepict TK 2.5.5
OEDocking TK 4.3.2
Eon TK 3.1.0
FastROCS TK 2.2.7
Grapheme TK 1.5.2
GraphSim TK 2.6.1
Lexichem TK 2.9.2
OEMedChem TK 1.2.3
MolProp TK 2.6.5
OEFF TK 2.8.0
Omega TK 6.0.0
Quacpac TK 2.2.5
Shape TK 3.7.0
SiteHopper TK 2.1.1
Spicoli TK 1.6.1
Spruce TK 1.6.1.1
Spruce TK 1.6.1
Szmap TK 1.7.1
Szybki TK 2.8.0
Zap TK 2.5.0
Recent Release History
OEToolkits 2024.1
OEToolkits 2023.2
OEToolkits 2023.1
Release Highlights 2022.2
Previous Release History
Release Highlights 2022.1
Release Highlights 2021.2
Release Highlights 2021.1
Release Highlights 2020.2
Release Highlights 2020.1
OEToolkits 2019.Oct
OEToolkits 2019.Apr
OEToolkits 2018.Oct
OEToolkits 2018.Feb
OEToolkits 2017.Oct
OEToolkits 2017.Jun
OEToolkits 2017.Feb
OEToolkits 2016.Oct
OEToolkits 2016.Jun
OEToolkits 2016.Feb
OEToolkits 2015.Oct
OEToolkits 2015.Jun
OEToolkits 2015.Feb
OEToolkits 2014.Oct
OEToolkits 2014.Jun
OEToolkits 2014.Feb
OEToolkits 2013.Oct
OEToolkits 2013.Jun
OEToolkits 2013.Feb
OEToolkits 2012.Oct
OEToolkits 2012.Jun
OEToolkits 2012.Feb
OEToolkits 2011.Oct
OEToolkits 2011.1
OEToolkits 1.7.4
OEToolkits 1.7.2
OEToolkits 1.7.1
OEToolkits 1.7.0
Introduction
Toolkit API
Release Cycle
Getting Started with OpenEye Python
License for OpenEye Toolkits
Installation
Prerequisites
GPU Prerequisites
GPU-Related Requirements
Installing Python on macOS and Linux
Linux & macOS
Windows
Uninstallation
How to Develop with the OpenEye Python Toolkit in PyCharm
Create a New Project
Adding the OpenEye Python Toolkit to Your Project as a Package
Adding a module to your project
How to Import the Toolkits
Legal Notices
Copyright and Trademarks
Sample Code
Citation
Technology Licensing
Informatics and Modeling Toolkits
OEChem TK
Introduction
Theory
Examples
API
Release History
Bioisostere TK
Theory
Bioisostere Examples
API
Release History
OEDepict TK
Introduction
Theory
Examples
API
Appendices
Release History
OEDocking TK
Introduction
Theory
OEDocking Examples
OEModels Examples
API
Release History
Eon TK
Introduction
Theory
Eon Examples
API
Release History
FastROCS™ TK
Introduction
FastROCS vs ROCS
Installation
FastROCS Architecture
Examples
Tutorials
API
Release History
OEFF TK
Theory
OEFF Examples
OEFF API
Release History
Grapheme™ TK
Introduction
Theory
Examples
Preliminary API
API
Release History
GraphSim TK
Introduction
Theory
GPU Fast Fingerprints
Examples
API
Release History
Lexichem TK
Theory
Examples
API
Release History
OEMedChem TK
Introduction
Theory
Examples
API
Release History
MolProp TK
Theory
Examples
API
Release History
Omega TK
Theory
GPU-Omega
OMEGA Examples
API
Preliminary API
Release History
Quacpac TK
Theory
Examples
API
Preliminary API
Release History
Shape TK
Theory
Examples
API
Deprecated API
Release History
SiteHopper TK
Introduction
GPU-Related Requirements
Examples
Preliminary OESiteHopper API
Release History
Spicoli TK
Theory
API
Release History
Spruce TK
Introduction
Theory
Iridium
Examples
OESpruce API
Release History
Szmap TK
Introduction
Theory
Examples
API
Release History
Szybki TK
Introduction
Theory
API
Preliminary API
Examples: Working with Szybki TK
Release History
Zap TK
Theory and Examples
API
Release History
OpenEye Glossary of Terms
Bibliography
Toolkits--python
All OpenEye Documentation
»
Contents
»
Informatics and Modeling Toolkits
»
GraphSim Toolkit 2.6.1.1
»
API
»
OEGraphSim Classes
OEGraphSim Classes
¶
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
SortedSearch
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
GetNumProcessors
GetTverskyAlpha
GetTverskyBeta
HasCutoff
SetCutoff
SetDescendingOrder
SetLimit
SetSimFunc
SetNumProcessors
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
OESimSearchResult
Constructor
GetSearchStatus
GetSortedScores
IsValid
NumSearched
NumTargets
OETanimotoSim
Constructors
operator()
CreateCopy
GetSimTypeString
OETverskySim
Constructors
operator()
CreateCopy
GetAlpha
GetBeta
GetSimTypeString