Hi,
> Just wondering how well formatConverter deals with
> nmrview -> nmrDraw peaklist conversion.
>
> I tried to convert from an NMRView assigned peaklist
> to nmrDraw format and failed so far.
The main problem with the nmrDraw peak list writing is that you need a
full experiment description (spectral width, number of points,
referencing, ...) and this is usually not available from peak lists in
other formats. Currently I handle this by setting up 'fake' experiments
with some default values, but these do not work for writing out peak lists
in Hz or points (only ppm).
Anyway a temporary solution would be to create the experiments with
Analysis, then read in the nmrView peak lists, run linkResonances, and
write out the nmrDraw peak lists. That should give better results.
In the meantime I will start to work on a window where you can enter
number of points, ... when creating an experiment for a peak list via the
FormatConverter. It would be helpful if you could send me examples of
nmrDraw peak files if you have them at hand - I'm not sure how to handle
the assignments in those.
As for the sluggishness, the FormatConverter code is not written for
performance - it's already a lot of work to maintain it, and we all have
other things to do. It's not code that is, in general, used frequently, so
we think it is not a priority to speed it up (although admittedly it can
be frustrating when you're trying out something and it's not working).
Bye,
Wim
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Wim Vranken [log in to unmask]
Macromolecular Structure Database (MSD) group
European Bioinformatics Institute (EMBL outstation)
Wellcome Trust Genome Campus
Cambridge CB10 1SD, UK
Tel: +44-1223-494682 Fax: +44-1223-494487
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