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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