Right now, the best approach is to use Andrew Dalke's chemfp. - Noel
On Mon, 7 Jan 2019 at 15:12, John Hutchinson <jhutchins...@mmm.com> wrote: > 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 > > > > [image: 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 | www.3M.com <http://www.3m.com/> > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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