Hi all,
I'm trying to write a Python object to apply a RXN transformation to a series
of molecules.
In particular, I'm peeking at the RXN format source (rxnformat.cpp) to populate
an
OBReaction() object but then I don't know how to tie it to the OBChemTsfm class
to perform
the actual transformation.
Unfortunately, I had not much luck in finding documentation on the matter, so
any
suggestions will be more than welcome.
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: (858) 784-2055
fax: (858) 784-2860
email: fo...@scripps.edu
http://www.scripps.edu/~forli/
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