PAINS: Difference between revisions
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Revision as of 19:24, 14 December 2015
currently, how to test for pains using an arbitrary SMILES string
http://band.desktop.ucsf.bkslab.org:8088/patterns/subsets/pains/?smarts-matched_by=CCOC(=O)Cn4cc(C=c2c(=O)[nH]c(=O)n(c1cc(C)cc(C)c1)c2=O)c3ccccc34
will be pushed to public by end of week.