Hi all,
We have been writing an enumeration engine in C# using the wrappers to call
RDKit routines, and have run into an issue that keeps recurring.
Essentially, the problem is that if a user defines a transform in which the
explicit bond order of an atom increases, then we get a
SanitizeMolException when calling runReactants, along the lines of
“Explicit valence for atom # 1 C, 5, is greater than permitted.”
Is there some easy way around this issue? It would be ideal if one of the
hydrogens were removed to make room for the new bond, but even simply
returning the unsanitized product would be okay, since we could then
attempt to deal with it in some other way.
Thanks in advance,
Bob Funchess
--
Bob Funchess, Ph.D. Kelaroo,
Inc
Senior Scientist
www.kelaroo.com
[email protected] (858)
259-7561 x3
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