openmolecules.org Forum: Cheminformatics » Automatic Calculation of Properties

Home » DataWarrior » Cheminformatics » Automatic Calculation of Properties

Show: Today's Messages :: Polls :: Message Navigator

Re: Automatic Calculation of Properties [message #769 is a reply to message #760]

Mon, 10 February 2020 22:15

thomas
Messages: 715
Registered: June 2014

Senior Member

This seems to be a frequent question. The problem of such an automatic property completion (and for consistency reasons calculated value completion) is that calculated values depend on other columns values. If there a multiple columns with calculated values, the order of calculation becomes important. This would be rather complex to track, especially since users may delete or change columns in between.

There is another solution that seems much simpler to me: You may create a macro that removes the calculated/property columns first and then freshly calculates them again. To do so:
- open file with the property columns
- start recording a new macro
- delete all property columns
- calculate all desired properties
- stop macro recording
- save the file. It now contains the macro, which can be started any time from the Macro menu.

Thomas

Report message to a moderator

[Message index]

		Automatic Calculation of Properties By: ELFritzen on Wed, 22 January 2020 20:20
		Re: Automatic Calculation of Properties By: thomas on Mon, 10 February 2020 22:15
		Re: Automatic Calculation of Properties By: ELFritzen on Tue, 11 February 2020 22:42

Previous Topic:	Molecular Flexibility Descriptor
Next Topic:	Retrieve Wikipedia Molecules

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Nov 22 18:54:19 CET 2024

Total time taken to generate the page: 0.03880 seconds