GraphSim Toolkit 2.5.6.1

• 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
    • 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
• GPU Fast Fingerprints
  • Prerequisites
    • GPU-Related Requirements
  • Usage
• 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
    • OESimSearchResult
    • OETanimotoSim
    • OETverskySim
  • OEGraphSim Constants
    • OEFastFPDatabaseMemoryType
    • OEFPAtomType
    • OEFPBondType
    • OEFPDatabaseOptionsSetup
    • OEFPType
    • OEPopCountMethod
    • OESimMeasure
    • OESimSearchStatus
  • 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
    • OESimSearchStatusToName
    • OETanimoto
    • OETversky
• Release History
  • GraphSim TK 2.5.6
  • GraphSim TK 2.5.5
  • GraphSim TK 2.5.4
  • GraphSim TK 2.5.3
  • GraphSim TK 2.5.2
  • GraphSim TK 2.5.1
    • New features
  • GraphSim TK 2.5.0
    • New features
    • Major bug fixes
    • Minor bug fixes
    • General Notices
  • GraphSim TK 2.4.3
    • New features
    • Minor bug fixes
  • GraphSim TK 2.4.2
  • GraphSim TK 2.4.1
    • New features
    • Minor bug fixes
  • GraphSim TK 2.4.0
    • New features
  • GraphSim TK 2.3.1
    • New features
    • Documentation changes
  • GraphSim TK 2.3.0
    • New features
    • API Change
    • C++-specific changes
    • Java-specific changes
    • Documentation changes
  • GraphSim TK 2.2.6
    • New features
  • GraphSim TK 2.2.5
  • GraphSim TK 2.2.4
    • New features
    • Minor bug fixes
  • GraphSim TK 2.2.3
    • Documentation changes
  • GraphSim TK 2.2.2
  • GraphSim TK 2.2.1
  • GraphSim TK 2.2.0
    • Major bug fixes
    • Documentation fixes
  • GraphSim TK 2.1.1
    • Documentation fixes
  • GraphSim TK 2.1.0
    • Minor bug fixes
    • Documentation fixes
  • GraphSim TK 2.0.7
    • Documentation changes
  • GraphSim TK 2.0.6
    • Documentation changes
  • GraphSim TK 2.0.5
    • Major bug fixes
  • GraphSim TK 2.0.4
  • GraphSim TK 2.0.3
  • GraphSim TK 2.0.2
  • GraphSim TK 2.0.1
    • Minor bug fixes
  • GraphSim TK 2.0.0
    • New features
    • Documentation changes
  • GraphSim TK 1.0.1
    • Documentation changes
  • GraphSim TK 1.0.0