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