PAINS: Difference between revisions

Latest revision as of 17:25, 20 February 2017

currently, how to test for pains using an arbitrary SMILES string

curl http://zinc15.docking.org/patterns/apps/checker/ -F upload=@fda.smi      -F pains=y -F aggregators=y -F output_format=txt | tee   results

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 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.
+ curl http://zinc15.docking.org/patterns/apps/checker/ -F upload=@fda.smi      -F pains=y -F aggregators=y -F output_format=txt | tee   results
 [[Category:Developer]]