> If the structure calculation engines could pass their resolutions back
> then the problem would be solved. As Rasmus points, out a consistent
> mapping of Hga* to Hg2 etc in creating constraints would allow you to
> check where stereochemistries (but not atom names) have been swapped -
> i.e. the IUPAC stereochemistry is wrong. However this wouldn't work for
> all calculation engines, and is not exactly future-proof.
>
I my hands, XPLOR (CNS), ARIA and CYANA treat these cases by swapping
the stereochemistry. Leaving you with wrong stereochemistry but
consistent naming of atoms...
Christoph
> Is there any other way to treat unresolved prochiral violations? Take the
> closest? Something else?
>
> I am happy to go with the community in any event...
>
> T.
>
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Christoph Brockmann
Leibnitz-Institut fuer Molekulare Pharmakologie (FMP)
Robert Roessle Str. 10
D-13125 BERLIN, Germany
phone: +49-30-94793-223
email: [log in to unmask]
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