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