> 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.
Open Babel has "seed
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.
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