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Re: LLE column doesn't update with new compound data [message #282 is a reply to message #276] |
Fri, 02 June 2017 22:41 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
thomas
Messages: 693 Registered: June 2014
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Senior Member |
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Hi Christoph,
DataWarrior has no mechanism to automatically update cell content that was originally derived from other cell content. If I started that, this could get easily very complex and chaotic, because editing a structure might then change computed properties, which in turn could trigger changes on derived columns. SAR tables, chemical space plots, SOMs, custering results, ..., would all require an automatic update after adding or changing some rows. To be consistent I would need to update everything and not just SMILES columns. DataWarrior would then be another program. For some time I thought about giving individual columns an 'automatic update' status, but even that would have lots of consequences. Finally, I dropped the idea. Again I suggest to create a small macro deleting the SMILES column and re-creating it.
Hope you can live without it.
Best wishes, Thomas
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Re: LLE column doesn't update with new compound data [message #286 is a reply to message #282] |
Mon, 05 June 2017 17:18 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) |
Christoph
Messages: 9 Registered: May 2017
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Junior Member |
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Hi Thomas,
Thank you very much for letting us know more about the background.
Since there is a workaround on this issue I can live with the current version of course.
Because it would however be a very nice feature if all 'derived' columns could be updated automatically, maybe this idea would be something for the list of features for the next major version of the program at some time in the future.
Best wishes,
Christoph
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