Version 5.0 has just been released, Chemfp is a fast and comprehensive Python package for cheminformatics fingerprints
https://chemfp.com/docs/whats_new_in_50.htmlThe main additions to chemfp 5.0 are:
Update the FPB format to handle over 1 billion fingerprints.New chemfp shardsearch command-line tool which does similarity search across multiple target files and merges the result.
New chemfp simhistogram / chemfp simhist command-line tool and correspondingchemfp.simhistogram() high-level API function to create a histogram of similarity scores.
Experimental support to generate sparse count fingerprints using RDKit along with methods to convert sparse count fingerprints to binary fingerprints and vice versa.
Implementations of the 4860-bit Klekota-Roth fingerprint for the OpenEye and RDKit toolkits.
