Re: [bug #21599] allow import of nmr data from ccpn projects (optionally also export)Re: [bug #21599] allow import of nmr data from ccpn projects (optionally also export)On 06/02/14 11:14, Edward d'Auvergne wrote:
Hi Justin, This is a great idea. Would you happen to have such CCPN data? Would you be interested in helping with adding such support? There are a number of steps we can take for this and they do no need to all be completed to be useful:
Hi Edward, I really like to help with this task where ever I can. But perhaps we can get Wayne Boucher who is CCed into the boat as he knows the code of ccpn much better. Wayne, what do you think?
- Example files can be uploaded to the task. This should consist of a minimal data set. The best would be to have data for two backbone NH peaks and one Trp indole side chain NH peak. These would then be used for implementing the ideas via system tests. I can add these files directly to the relax test data directories.
There are official example projects. But I can customize them or provide different ones to our needs.
The implementation itself would need to be discussed, and would depend on the sample files. For example for reading the spin information, CCPN support could be added to the spectrum.read_spins user function. For reading peak intensities, CCPN support could be added to the spectrum.read_intensities user function. For the structures I'm not sure. These two user functions might be sufficient, or at least they would be very beneficial to have.
Coming to your P.s., having native access to the python API of ccpn allows you direct access to the project structure. So you can query what ever information you want e.g. chemical shifts, sequences, peaks, intensities..., without writing a complete input parser. And the CCPN data model is well documented so that task should be relatively easy. Justin
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