[Zinc-fans] Searching ZINC

Ute Roehrig ute.roehrig at gmail.com
Mon Apr 16 05:40:44 PDT 2007


Hello,

I wrote to this mailing list a while ago, asking about SMILES/SMARTS
search in ZINC, but I didn't get an answer, so please let me restate
my question.

Is it possible to search in ZINC all molecules that contain a certain
motif, such as a cycloheptane ring for example? From the documentation
I guess it should be possible by searching for
C1CCCCCC1 100 0 100
but this yields many hits which don't contain a cycloheptane ring. Is
there a better way to do?

Thank you very much for your help,
Ute


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