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#62 Update Gasteiger code beyond sigma charges

closed
Geoff Hutchison
API (57)
3
2012-10-23
2005-10-15
Geoff Hutchison
No

The current Gasteiger charge model in Open Babel is clearly based
on the old Gasteiger-sigma charges and does not include later
contributions from that group.

The partial charge model should be updated to allow multiple
algorithms and a more recent Gasteiger-Marsili implementation and
parameters.

-Geoff

Discussion

  • Christoph Steinbeck

    Christoph Steinbeck - 2006-04-06

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    Is anyone aware of the publications on which this extension
    could be based? Well-informed circles expressed to me their
    well-founded opinion that only very little has been
    published on the Gasteiger PI charges and that this little
    documentation is not sufficient to repeat the work.

     

  • Geoff Hutchison

    Geoff Hutchison - 2010-03-02

    This will never happen -- the newer charges aren't published. It's better anyway to offer other charge models.