[Rdkit-discuss] ANN: chemfp 5.0

[Andrew D. <da...@da...>]

Hi RDKit users,

  I've released chemfp 5.0, my Python package for cheminformatics
fingerprint generation, search, and analysis. You can install it on
Linux-based OSes using:

    python -m pip install chemfp -i https://chemfp.com/packages/

(Append "--upgrade" if you have already installed it.)

For a description of the changes since 4.2 see

  https://chemfp.com/docs/whats_new_in_50.html .

The highlights 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.
   - Tested with the 977 million structures in GDB-13
 
 • New chemfp simhistogram / chemfp simhist command-line tool and
    corresponding chemfp.simhistogram() high-level API function
    to create a histogram of similarity scores.
 
 • Initial support for count fingerprints:
   - new text-based FPC format based on the FPS format
   - rdkit2fpc tool which uses RDKit's sparse fingerprint generators
   - fpc2fps tool with various method to convert sparse count
       fingerprints to binary fingerprints
 
 • Fast implementations of the 4860-bit Klekota-Roth fingerprint
    for the OpenEye and RDKit toolkits.

Cheers,
 
				Andrew Dalke
				da...@da...
--
Have useful but old in-house cheminformatics software in need of refurbishment?
No one left knows how it works or has the time? Perhaps I can help. Contact me.