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Category: Data Types
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Nobody/Anonymous (nobody)
Summary: Consistent options for gasteiger vs. QM charges
Many of the QM file formats supply Mulliken or other charges, so the
internal Gasteiger model isn't used.
An option to recalculate partial charges by the internal Gasteiger model
would be helpful.