GraphSim Toolkit 2.4.3

• 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