eNMR workshop data requires some massaging on stereospecificity info

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What steps will reproduce the problem?
1.Load data from: 
http://www.enmr.eu/softwareworkshop 
to:
http://nmr.cmbi.ru.nl/~jd/eNMR/datasets/
were it is processed to a CCPN project using the FC inside Analysis and 
validated to:
http://nmr.cmbi.ru.nl/eNMRworkshop

Often the data has unknown dealing regarding the stereospecificity assignment 
(ssa) and CING 
should not report violations if the authors haven't seen them. This compares 
well to the NRG 
project and the code developed in Wattos for deassigning/swapping the distance 
restraints can 
be ported to CING (python).

Geerten already has the possibility to do this for chemical shifts and peaks so 
I just need to do 
the distance restraints part.

Original issue reported on code.google.com by jurge...@gmail.com on 28 Apr 2009 at 1:47

• Merged into: #231

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The approach will be copied from:
http://code.google.com/p/wattos/source/browse/trunk/src/Wattos/Soup/Constraint/A
ssignStereo.java#76
documented online here:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/index.html?Wattos/Soup/Constraint/AssignSte
reo.html

Geerten do you want to change the criteria?

Original comment by jurge...@gmail.com on 28 Apr 2009 at 1:53

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This will be a high priority over the next week.

Original comment by jurge...@gmail.com on 12 May 2009 at 11:10

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Perhaps Wim's code attached is a good starting point for this too.

Original comment by jurge...@gmail.com on 13 May 2009 at 7:29

Attachments:

• testSwapCheck.py

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Looks like a possibility. I would like to test the procedure.
I read the doc at: 
file:///Users/jd/workspace34/ccpnmr/ccpnmr2.0/python/ccpnmr/format/doc/Prochiral
Status.html

Original comment by jurge...@gmail.com on 27 May 2009 at 1:20

• Changed state: Started

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Test script fails by:
Traceback (most recent call last):
  File "/Users/jd/workspace34/cing/python/testSwapCheck.py", line 1, in <module>
    from msd.adatah.Constraints import ConstraintsHandler
  File "/Users/jd/workspace34/ccpn/python/msd/adatah/Constraints.py", line 14, in <module>
    from msd.analysis.Stats import getCorrelation
ImportError: No module named analysis.Stats

Seems like not all code is at:
http://ccpn.cvs.sourceforge.net/viewvc/ccpn/ccpn/python/msd/?pathrev=stable

Original comment by jurge...@gmail.com on 28 May 2009 at 1:04

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Original comment by jurge...@gmail.com on 23 Sep 2009 at 12:07

• Removed labels: Milestone-Release-01May09

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Wim, is still a correct assessment? In other words; is the code checked in?

Original comment by jurge...@gmail.com on 23 Sep 2009 at 12:10

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I've moved the offending import to the function that was calling this, so 
should work
now. The code was checked in already.

Original comment by wfvran...@gmail.com on 23 Sep 2009 at 1:34

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Thanks Wim, I'll check.

Original comment by jurge...@gmail.com on 23 Sep 2009 at 2:03

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So is there anything you're expecting me to do on this Jurgen? Not sure from 
the last
set of comments (also issue 231).

Original comment by katekeme...@gmail.com on 24 Mar 2010 at 9:28

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And that comment 10 was mine...

Original comment by wfvran...@gmail.com on 24 Mar 2010 at 9:29

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Nop, I list myself as owner on this issue. I've found your swap code again to 
do this but I'm not sure if we need it 
right now for CASD at least.Thanks.

Original comment by jurge...@gmail.com on 24 Mar 2010 at 9:36

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We do need it but I'm still closing this issue as it is more or less a 
duplicate with issue 231.

Original comment by jurge...@gmail.com on 14 Apr 2010 at 6:20

• Changed state: Duplicate