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