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We have been working on synthesis of the alkyl #431 and have noticed some strange splittings in the NMR of our step 3 product. The doublets at 7.33 and 7.77 ppm should correspond to protons 12 and 16 …
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Hi !
Running locally `coverage run --source=isatools setup.py test` fails on one test with the following error message:
```
======================================================================
FA…
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This table looks so strange for me. The main purpose of NEF is to exchange data **between softwares.**
Lets say software 'A' writes out an output chemical shift for HG%, how does another software 'B'…
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This has only been reproduced in a linux environment with the attached dataset. To reproduce the issue install an alfresco 5 instance and apply the latest bulk import tool amp and follow the steps bel…
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```
What steps will reproduce the problem?
I process in e.g.: http://nmr.cmbi.ru.nl/NRG-CING/prep/C/34/134d/
1. First wattos rewrites the mmCif to NMR-STAR at:
http://nmr.cmbi.ru.nl/NRG-CING/prep/C/3…
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```
between current what if version:
Program : WHAT IF
Version : 6.0 (20080412-0930)
and Sanders paper Fig.2(row3):
Nabuurs et al. Traditional biomolecular structure determination by NMR
spectrosc…
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Can we find a way to include either interactive pictures or animations in the website?
Obviously there is a space limitation to this but I am sure using this functionality a couple times on the websi…
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In order to use the data structures pyRpf generates it would be nice to have
Tim's Analysis run in the same python interpreter. This should be possible
according to Tim & Wayne by editing the Ma…
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```
What steps will reproduce the problem?
1.From Vitaliy's mail:
After the transfer of my CCPN project I have found that chemical shifts of all
methyl protons are absent in CING results.
He send me…
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```
What steps will reproduce the problem?
1. Look at:
http://nmr.cmbi.ru.nl/NRG-CING/data/ki/2kid/log_validateEntry/2kid_2011-02-04_05
-28-22.log
repeated below.
Note that even though this entry has…