[Dockdev] ZINC structures question

Carlos P Sosa cpsosa at msi.umn.edu
Mon Sep 15 11:45:54 PDT 2008


Hello,

According to the official ZINC paper, the structures defined in ZINC come
from "suppliers as 2D SDF files".  How accurate are these structures
compared to experiment?  When adding new groups to this structures, what
is the recommended way to do it?  via QM calcs?

Thanks,





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