On Wed, 12 Apr 2006, Christoph Brockmann wrote:
> > True, but the data model is not happy with that option - non-NMR users
> > can assume that stereochemistry is correct. We can swap the constraint
> > assignment instead. This is more correct (and the newest ARIA version does
> > it that way too, says Wolfgang). Remains the problem of how to get hold of
> > (and store) the information that a given prochiral has been swopped and
> > that it is intended rather than a program error.
> >
> > Yours,
> >
> > Rasmus
> Just an idea... violation analysis needs structures to be performed.
> Thus tagging the structures during the import into Analysis with a label
> that indicates from where the structure originates and how the swapping
> was handled, should allow the violation analysis to be performed
> correctly. So the "swap-method" could be an attribute of the structures.
> Just out of curiosity, how does the new ARIA report which atoms have
> been swapped (since it directly should influence the assignments before
> the next round of calculations)?
I did indeed have something like that in mind. We would have to model it
properly, though, and that means talking to people who understand how the
various programs handle this kind of thing and how you can get hold of the
necessary information.
As for ARIA, hopefully Wolfgang can answer that.
Yours,
Rasmus
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