[ openbabel-Feature Requests-1370326 ] Consistent options for gasteiger vs. QM charges

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[ openbabel-Feature Requests-1370326 ] Consistent options for gasteiger vs. QM charges

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Feature Requests item #1370326, was opened at 2005-11-30 13:54
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https://sourceforge.net/tracker/?func=detail&atid=428743&aid=1370326&group_id=40728

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Category: Data Types
Group: 2.0.x
Status: Open
Priority: 5
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Nobody/Anonymous (nobody)
Summary: Consistent options for gasteiger vs. QM charges

Initial Comment:
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.

(Suggested by T. Kotani.)

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You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=428743&aid=1370326&group_id=40728


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