[Biopython-dev] Contribution -- NMR xpk files

[Brad Chapman]

Hi Bob and all;

> I have contributed some code to biopython for working with NMR data to be 
> included in the CVS, probably in the NMR package.  Along with the two 
> modules (xpktools.py and NOEtools.py) is an example script 
> (simplepredict.py) and an input file (noed.xpk).  I think you will find 
> the example script to be well documented and readable.

Great! Thanks for sending this my way. I've checked the modules into
Bio.NMR and the example code and input file now live in
Doc/examples/nmr. Everything seems to work on my machine (well, at
least it runs without any errors -- without any NMR knowledge I'm
not so good at interpreting the output :-), but if you could check
and be sure I didn't mess anything that would be great. It looks
like everything has already migrated over to anonymous CVS.

> This new functionality will enable biopython users to perform analysis 
> and data extraction of NMR data whether in the form of data tables or 
> directly from .xpk peaklist files.

Again, we really appreciate this. As with everything in Biopython it
takes the specific knowledge about an area to have code that handles
the bioinformatics challenges well. Go NMR, go.

Well-at-least-I-know-what-NMR-stands-for-ly yr's,
Brad