openmolecules.org

 
Home » DataWarrior » Cheminformatics » Automatic Calculation of Properties
Automatic Calculation of Properties [message #760] Wed, 22 January 2020 20:20 Go to next message
ELFritzen is currently offline  ELFritzen
Messages: 10
Registered: November 2019
Location: Connecticut, US
Junior Member
I was wondering if Datawarrior could automatically calculate molecular properties for new compounds appended to a Datawarrior file from an SD file? I have a Datawarrior File containing a number of calculated properties. As I append new compounds, the columns for these calculated properties are not populated. If I calculate properties after the compounds are appended, Datawarrior creates a whole new set of columns for the calculated properties. The only way I can think of to avoid all the additional columns is to open an SD file in Datawarrior, calculate the molecular properties and then append the new Datawarrior File to my master Datawarrior file. I was just wondering if there was a simpler way.
Thanks.

Ed Fritzen


Ed Fritzen
Re: Automatic Calculation of Properties [message #769 is a reply to message #760] Mon, 10 February 2020 22:15 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 273
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
Re: Automatic Calculation of Properties [message #774 is a reply to message #769] Tue, 11 February 2020 22:42 Go to previous message
ELFritzen is currently offline  ELFritzen
Messages: 10
Registered: November 2019
Location: Connecticut, US
Junior Member
Thank you for the reply, Thomas. I'll give the macro a try.

Ed


Ed Fritzen
Previous Topic: Molecular Flexibility Descriptor
Goto Forum:
  


Current Time: Wed Feb 26 09:20:17 CET 2020

Total time taken to generate the page: 0.00754 seconds