chemfp 5.1 is out, my package for #cheminformatics fingerprints
Most of the new features are related to "superimposed" binary coding of count fingerprints. These do a good job of approximating the count Tanimoto when using the binary Tanimoto.
- integrated "superimposed" into RDKit binary fp generation
- added:
- EState count&superimposed fps (RDKit and OEChem)
- Gobbi 2D pharmacophore count fps (RDKit)
- LINGO count&superimposed fps from SMILES strings