Dear Rasmus and Wim,
after installing the updates for the Format Converter and trying to export a peak list in nmrDraw format with CYANA2.1 naming system, I was happy to find that it worked fine (exporting clustIDs), however, I realized that the compression of the names in the output is somewhat incomplete.
When I have overlapping methyl groups (which can happen with residues Leu and Val) the exported peak list should contain QQD (for Leu QD1, QD2 overlap) and QQG (for Val QG1, QG2 overlap). However, now Format Converter only exports the first entry for each dimension, in this case yielding QD1 and QG1 instead of QQD and QQG.
For example (a Leu and a Val residue):
This is how the overlap should show up in the peak list: 11.QQD and 26.QQG
That is what is exported with the current version: 11.QD1 and 26.QG1
And that is how it used to be exported before the update: 11.QD1,11.QD2 and 26.QG1,26.QG2
Is there any chance you could possibly fix that issue?
That would be great, as this also concerns Dean and the rest of our group.
Have a nice day,
best
Martina
On Oct 10, 2013, at 2:16 PM, Strotz von Moos Dean wrote:
Dear Rasmus and Wim,
Thank you sincerely.
We will test the updates and get back to you with Feedback.
All the best
Dean
On Oct 10, 2013, at 12:13 PM, Rasmus Fogh wrote:
Dear Dean,
We are in the process of merging together our various development versions, and it turned out we had actually tried to fix that problem in another branch. I have merged in the fix into the stable version and put it on the update server, so if you try to get the most recent updates that should hopefully solve the problem.
Please let us know how it works.
Cheers,
Rasmus
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Dr. Rasmus H. Fogh Email: [log in to unmask]<mailto:[log in to unmask]>
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
On Wed, 9 Oct 2013, Strotz von Moos Dean wrote:
Dear Wim,
We had time to test the update and I would like to give you some feedback.
Unfortunately, there are a few peaks that are not exported in their compressed form any longer; i.e. 33.HG3,33.HG2;33.H is exported as 33.HG3,33.HG2;33.H rather than 33.QG;33.H.
I include a peak number list for you: 913, 989, 1022, 1062, 1104, 1259 (this is a set of the peaks that are not exported in compressed form, there are almost certainly more of them).
Could you take another crack at it?
Sincerely
Dean
On Oct 7, 2013, at 10:26 PM, Wim Vranken wrote:
Dear Dean,
Thanks, that's very nice to hear. As for the assignment export, the code was definitely limited in how it was dealing with 'compressResonances', I've modified it and it should work correctly now as far as I can tell (but let me know of course if it doesn't).
Wayne will notify when it's on the update server!
Best,
Wim
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Martina Minges
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