GraphSim TK 1.0.0

• 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