jakesylvestre / cing

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CS imported from CCPN fail to get the right SSA state for Asn/Gln amides #273

Open GoogleCodeExporter opened 8 years ago

GoogleCodeExporter commented 8 years ago
What steps will reproduce the problem?
1. Read 1brv/4020.
2. Look at 158 ASN HD21/HD22 within Analysis should have been ambi but are SSA.

Available from a developmental site:
http://nmr.cmbi.ru.nl/devNRG-CING/data/br/1brv/1brv.cing/1brv/HTML/Molecule/atom
s.html

This is an issue that I hope Wim can address so it's assigned to him here.
Wim, could you suggest a solution of fixing before the actual fix.
Timeline wise I would let this pass until after we have published NRG-CING.

Original issue reported on code.google.com by jurge...@gmail.com on 13 Dec 2010 at 9:47

GoogleCodeExporter commented 8 years ago

Original comment by jurge...@gmail.com on 13 Dec 2010 at 9:53

GoogleCodeExporter commented 8 years ago
Wim, can you make a suggestion?

Original comment by jurge...@gmail.com on 30 Mar 2011 at 11:06

GoogleCodeExporter commented 8 years ago
I'll probably need to add a flag to the FC so that amide protons are treated 
differently from the prochirals when it comes to stereospecific assignments... 
not sure how easy that will be, it'll be deep down in the code and might break 
other things, so probably not quick.

Original comment by wfvran...@gmail.com on 30 Mar 2011 at 11:45

GoogleCodeExporter commented 8 years ago
Ok, so we lower priority to until after NRG-CING paper. Skipping the milestone.

Original comment by jurge...@gmail.com on 11 Apr 2011 at 12:24

GoogleCodeExporter commented 8 years ago

Original comment by jurge...@gmail.com on 11 Apr 2011 at 12:25

GoogleCodeExporter commented 8 years ago
Is this still out of reach for us now?

Original comment by jurge...@gmail.com on 26 Mar 2012 at 11:59

GoogleCodeExporter commented 8 years ago
I'm afraid so... I'm going to do a CCPN/FormatConverter day of coding sometime 
in April, will have a look at it then.

Original comment by wfvran...@gmail.com on 28 Mar 2012 at 7:28