Hello all, I have a list of ~4000 SMILES codes. For each substance, I want to determine all the substances with Tanimoto similarity >70%. I generated a fastsearch index and have been using the "-at0.7" command, but I can only do 1 query molecule at a time. Can someone recommend a simple way to automate this (for someone without a programming background)? I searched the mailing list archive and a few users had (as recently as 2015) expressed a desire to perform NxN or "all by all" tanimoto similarity calculations. I have seen chemfp recommended, but I am not running Linux. Has any additional work been done in this area?
Thanks! John [cid:image005.gif@01D08C9B.9D1B0E80] John Hutchinson, PhD, DABT Corporate Toxicology and Environmental Science 3M Sustainability and Product Stewardship 3M Center, Building 0220-06-E-03 | St. Paul, MN 55144 Office: 651 736 0087 jhutchins...@mmm.com<mailto:jhutchins...@mmm.com> | www.3M.com<http://www.3m.com/>
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