GraphSim TK 1.0.0ΒΆ

  • Provides the following features:
    • Generate three basic fingerprint types (MACCS key, LINGO and path-based)
    • Parameterize the path-based fingerprint generation
      • allowing various atom/bond typing
      • specifying the minimum and maximum length of the enumerated paths
      • setting the size of fingerprint
    • Store and retrieve fingerprints as generic data
    • Save/import fingerprints to/from OEB binary file format
  • Implementation of six common similarity indices (Cosine, Dice, Euclidean, Manhattan, Tanimoto, Tversky)
  • Implementation of fingerprint database that provides the following methods for rapid fingerprint-based similarity search:
    • apply user-defined similarity measures
    • set similarity cutoff value
    • access similarity in sorted order