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openbabel / openbabel

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Gasteiger charge calculation should avoid use of GetType

baoilleach
baoilleach commented Jan 21, 2018

Line 208 of molchrg.cpp has:

            if (EQ(atom->GetType(),"Npl") || EQ(atom->GetType(),"Nam"))

Gasteiger charge calculation should always return the same results for the same structure. However, the string returned by GetType() is set to an arbitrary value by an atom typer (or indeed the user), and so the results will change.

Line 208 should be rewritten to avoid using GetType

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