Re: [Open Babel] add hydrogens appropriate for pH

[Giovanni C. <gci...@gm...>]

The (de)protonation rules are stored as a list of transformation using SMARTS
format in a file called /phmodel.txt/inside the /data/ directory. Such file
is editable but as Geoff suggested is not trivial to carefully enumerate all
the potential transformations for many functional groups and substructures
at different pH. As far as I know currently there is no open source software
that do that properly, so any advance in this sense will be appreciated by
the community.
Gio



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