On Mar 29, 2017, at 12:47, Andrew Dalke <da...@dalkescientific.com> wrote: > But I have no data sets which I could use in that evaluation. ... > A different option is that I can put the sparse->dense code into chemfp, > where I can more easily control the parameters, label it "experimental" > (which, I've found out, doesn't prevent people from using it), and get some > feedback from that, which might inform future Open Babel development.
Yet another option is that I can develop a stand-alone program to generate the ECFP<n> fingerprints as an FPS file, and hope that someone here is interested enough in doing an evaluation and/or interested in providing feedback on my algorithm. (The only unusual thing about the algorithm is that I decided to use xorshift128+ as the PRNG. RDKit uses a Mersenne Twister, but that has a large initialization overhead, and the sparse->dense algorithm does a *lot* of PRNG initialization. Using a MT adds 30% overhead.) I've placed a copy of said stand-alone program at http://dalkescientific.com/obecfp2fps.py It requires Python 2.7 and Open Babel >=3.4. 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 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
