Hi all,
I'm trying to enumerate all enantiomers for chiral centers in a given molecule,
and I'm
using the following Python code:
org = self.facade.GetTetrahedralStereo(idx).GetConfig().refs
new = ( org[1], org[0], org[2] )
self.chiralSet.append((org, new))
This code works well most of the times. Problems arise with molecules like
"CC1CCCC[NH+]1C", in which nitrogen has as a tetrahedral configuration defined,
but the
carbon (C1) doesn't.
Is there a better way to deal with chirality and avoid this issue?
Thanks,
S
--
Stefano Forli, PhD
Assistant Professor of Integrative
Structural and Computational Biology,
Molecular Graphics Laboratory
Dept. of Integrative Structural
and Computational Biology, MB-112A
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: [email protected]
http://www.scripps.edu/~forli/
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