Thanks Tim,
it now gives the expected results. However there remains a more
fundamental problem which is the handling of non-stereospecifically
assigned prochirals with non-degenereated shifts. While the assignment
dialogue treats those as amibiguous (which is fine in the first place,
since you don't have stereospecific assignments) the "Violation
Analysis" _does_as_well_. In this case, the stereochemistry is already
"swapped" by virtue of the structure calculation. Thus in my opinion the
"Violation Analysis" should default to Hda* -> Hd1* (and so forth) as
the "Restraint Production" part does.
Christoph
Tim Stevens schrieb:
> With the latest patch Analysis uses the effective distance of the NOE
> sum. Please check to ensure all is in order.
>
> 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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