Hi all, I've just released version 1.4 of chemfp, my cheminformatics fingerprint toolkit. It has several new features and bug fixes, which you can read at:
http://chemfp.readthedocs.io/en/chemfp-1.4/#what-s-new-in-1-4 The new RDKit feature is the support for "fromAtoms" for those RDKit fingerprints which take that parameter. This was a feature request from Sereina, who has already co-authored a paper ("Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations") which used it, at https://pubs.acs.org/doi/10.1021/acs.jcim.7b00663 : You can download chemfp 1.4 from http://dalkescientific.com/releases/chemfp-1.4.tar.gz or through PyPI as "pip install chemfp". Andrew [email protected] ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
