Hi all, I have just released chemfp 1.3. It is available from http://dalkescientific.com/releases/chemfp-1.3.tar.gz .
Chemfp is a set of command-line tools and a Python library for working with cheminformatics fingerprints. It can use OEChem/OEGraphSim, RDKit, or Open Babel to create fingerprints in the FPS format, and it implements a high-speed Tanimoto search. The software is available under the MIT license. For more information see http://chemfp.com/ . Documentation is available from http://chemfp.readthedocs.io/en/chemfp-1.3/ . There are many changes over chemfp 1.1, which was the last release of the public/no-cost version of chemfp. The biggest ones are: - Tested against the current version of all of the toolkits - Added support for the Avalon and pattern fingerprints in RDKit - In-memory Tanimoto searches for 166-bit MACCS keys on computers with the POPCNT instruction is about 30% faster. - FPS loading is about 40% faster. As a result, file-based searches are about 25% faster. - The in-memory search algorithms in version 1.1 were parallelized with OpenMP, but the NxM k-nearest search was left out. That case is now also parallelized. - Some of the APIs from the commercial version were backported to 1.3, including the fingerprint writer API and functions for substructure fingerprint screening. - Added and improved docstrings This release support Python 2.7 but it no longer supports Python 2.5 or Python 2.6. The commercial version supports Python 2.7 and Python 3.5+, handles more than 4GB of fingerprint data, and has a binary fingerprint format for fast loading. I'll be at the RDKit Users Group meeting if people want to ask me questions about chemfp in person. Cheers, Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
