This is a general question I was meant to ask for a while: is there a way to
set/ask for
different ring conformations for saturated 6-membered rings when generating 3D
coordinates
(from SMILES, for example)?
I know OpenBabel uses a pattern from a ring conformation library, but I didn't
find
anything pointing to it. Ideally, it would be great to be able to generate both
chair
conformations for a substitute cyclo-hexane, for example.
If this is not possible to set during the actual generation phase, is there a
way to alter
only the ring conformation without having to run a full conformational search?
Thanks,
S
--
Stefano Forli, PhD
Staff Scientist
Molecular Graphics Laboratory
Dept. of Integrative Structural
and Computational Biology, MB-112F
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: +1 (858)784-2055
fax: +1 (858)784-2860
email: fo...@scripps.edu
http://www.scripps.edu/~forli/
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