Dear RDKitters,
has anyone worked so far on this topic:
http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg01706.html
>
> Rebalance protonation states by deprotonating strong acids and/or
> protonating strong bases
This would be easy to do given a set of SMARTS patterns defining the
strong acids/bases.
E.g. these two molecules are identical:
O=C(OC)C1=CCC2[N+](C)C1CC2
C1[C@@H]2CC[C@@H](C(C(OC)=O)=C1)[N@]2C
but their charge state is not!
Cheers,
Paul
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