Using molgrep to search ZINC: Difference between revisions
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Latest revision as of 00:32, 10 January 2019
you can use molgrep to search ZINC for all compounds containing a SMILES or SMARTS pattern, like this:
molgrep.py -p c2ccc1occc1c2 /raid6/db/zinc-may08/bysubset/10/10_p0.smi.gz
More about SMARTS can be found using google:
http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html