[Biopython-dev] Contribution -- NMR xpk files

[Robert G. Bussell]

Dear Biopython users and developers,

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.


Selected Features

  -- data classes to handle NMR data directly from the .xpk peaklist file
  -- provides easy, intuitive access to all data in the peaklist file
  -- a one line method that generates a data table from a peaklist file
  -- generates a predicted crosspeak .xpk file from diagonal assignments


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.

If you give this code a try please let me know especially if you have 
feedback, suggestions or questions.

Looking forward to hearing form you.

Bob

rgb2003 at med.cornell.edu