Getting Started
Front Matter
Installation
Using C# with VS2015
Using C# with VS2013
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
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
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
Toolkits-2018.Oct.1-csharp
Docs
»
GraphSim Toolkit 2.4.1
GraphSim Toolkit 2.4.1
¶
Introduction
Visualizing Molecule Similarity
Theory
¶
Fingerprint Generation
MACCS
LINGO
Circular
Path
Tree
Fingerprint Types
Fingerprint parameters
Fingerprint version number
Storage and Retrieval
Similarity Measures
Built-in Similarity Measures
Cosine
Dice
Euclidean
Manhattan
Tanimoto
Tversky
Similarity Calculation
User-defined Similarity Measures
Fingerprint Database
Sorted Search
Searching with User-defined Similarity Measures
User-defined Fingerprint
Atom and Bond Typing
Fragment Size
Fingerprint Size
Fingerprint Coverage
Fingerprint Overlap
Fingerprint Patterns
Examples
¶
GraphSim TK Examples
Building and searching fingerprint database
Generating fingerprint file for fast fingerprint search
Searching fast fingerprint database
Python Cookbook Examples
API
¶
OEGraphSim Classes
OECreateFastFPDatabaseOptions
OEFastFPDatabaseParams
OEFastFPDatabase
OEFingerPrint
OEFPDatabase
OEFPDatabaseOptions
OEFPHistogram
OEFPPattern
OEFPTypeBase
OEFPTypeParams
OEFPVariogram
OESimFuncBase
OESimScore
OESimScorePair
OETanimotoSim
OETverskySim
OEGraphSim Constants
OEFastFPDatabaseMemoryType
OEFPAtomType
OEFPBondType
OEFPDatabaseOptionsSetup
OEFPType
OEPopCountMethod
OESimMeasure
OEGraphSim Functions
OEAreCompatibleDatabases
OEConfigureFingerPrint
OEConfigureFPDatabaseMemoryType
OEConfigureFPDatabaseOptions
OECosine
OECreateFastFPDatabaseFile
OEDice
OEEuclid
OEGetBitCounts
OEGetCircularFPType
OEGetFingerPrintVersion
OEGetFingerPrintVersionString
OEGetFPAtomType
OEGetFPBondType
OEGetFPCoverage
OEGetFPDatabaseMemoryType
OEGetFPOverlap
OEGetFPPatterns
OEGetFPType
OEGetPathFPType
OEGetPopCountMethod
OEGetSimilarityMeasureName
OEGetTreeFPType
OEGraphSimGetArch
OEGraphSimGetLicensee
OEGraphSimGetPlatform
OEGraphSimGetRelease
OEGraphSimGetSite
OEGraphSimGetVersion
OEGraphSimIsLicensed
OEIsFastFPDatabaseReady
OEIsFPType
OEIsSameFPType
OEIsValidFPTypeString
OEMakeCircularFP
OEMakeFP
OEMakeLingoFP
OEMakeMACCS166FP
OEMakePathFP
OEMakeTreeFP
OEManhattan
OESetupFingerPrint
OESetupFPDatabaseOptions
OETanimoto
OETversky
Release Notes
¶
Release Notes
Glossary and Bibliography
¶
Glossary
Bibliography
Indices and Tables
¶
Index