Dear Wayne,
Let me try to clarify on the assignment output that is required for our purposes and the subsequent processing.
Currently ccpnmr allows export of nmrDraw peak lists with the nomenclature corresponding to CYANA 2.1 (among others, but non correspond to the John L. Markley et al. in J. Mol. Biol standard).
What we require is an output corresponding to the standard put forward by John L. Markley et al. in J. Mol. Biol (1998) 280, 933 - 952.
I could of course come up with a convenient list of atom names of the above standard, if required, but for a quick update right on the spot that is not feasible.
Many sincere thanks for your reply
Dean
ETH Zürich
Dean Strotz
Laboratorium f. Physikalische Chemie
HCI F 217
Wolfgang-Pauli-Str. 10
8093 Zürich
Phone: +41 44 632 09 22
E-Mail: [log in to unmask]<mailto:[log in to unmask]>
On Oct 23, 2012, at 5:57 PM, Wayne Boucher wrote:
Hello,
Wim Vranken is probably the best person for this, but I don't know if he will have any time.
What would be useful (I think!) is a small sample of what is being produced now and how you would want it to look instead. (Assuming this is not difficult to do.)
Regards, Wayne
On Tue, 23 Oct 2012, Dean Strotz wrote:
Dear all,
I would like to say hello to everyone.
I have become an avid user of ccpnmr over the last few months and I am very happy with the functionality of the program.
Furthermore we are actively pushing others in the group to use the program, especially because we can import NmrDraw peak list and NmrPipe processed spectra. But most importantly also export the peak list again to NmrDraw.
I am not a python programmer yet and have now run into a problem that I would like to request help with.
Due to several reasons (one of them being that a collaborator of ours (Peter Guntert, cyana) has adopted the code) we need to be able to export peak list for nmrDraw with the nomenclature put forward by John L. Markley et al. in J. Mol. Biol (1998) 280, 933 - 952.
Would anyone be willing to implement the export (especially for NmrDraw) or help me to get started on implementing it?
Sincerely
Dean
|