Hi,
I'm cleaning up some of our code that was written for v.2 and I found something
I don't know how to port to the new version.
When assigning Gasteiger charges, it was possible to force the recalculation
from scratch for molecules that already had charges by using the method
OBMol::UnsetPartialChargesPerceived()
The method is still listed in the comments in molchrg.cpp, but it's not in the
OBMol anymore.
I've tried looking for alternatives, possibly using the OBMol::UnsetFlag()
method, but no luck.
Any suggestions?
Thank you!
S
--
Stefano Forli, PhD
Associate Professor
Dept. of Integrative Structural
and Computational Biology, MB-112A
Scripps Research
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: +1 (858)784-2055
email: fo...@scripps.edu
https://forlilab.org
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