Is there anything in RDKit to neutralize charges, like what
Corina does with the 'neu' option? Quoting from the
Corina documentation:
• The new option -d neu neutralizes formal
charges at acids, alcoholates, and basic nitrogens
by adding or removing protons. Often it is useful
to have all molecules of a database in the same
protonation state.
This feels like a set of simple structure transformations.
(I'm replacing code for a client, who is switching code over
to RDKit. I want to see if I can remove various external
dependencies while I'm at it. I don't think they need a
perfect replacement.)
Andrew
da...@dalkescientific.com
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