Hello,
I am trying to assign the Gasteiger partial charges to all the atoms.
However, when I implemented the algorithm in molchrg.cpp (separate from
OpenBabel), the sum of my partial charges is always 0 whereas the sum of
OpenBabel partial charges is sometimes 0, -1, or 1.
A similar question was asked here:
http://forums.openbabel.org/Wrong-gasteiger-atomic-partial-charges-BUG-td4096059.htmlbut
I don't think anyone ever answered it.
How is the total charge of a molecule factored into the molchrg code for
equalizing partial charge?
Thanks!
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