openmolecules.org

 
Home » DataWarrior » Functionality » Row wise chemical reaction (Wish to combine Carboxylic acids in one column with AA in another, not combinatorially)
Re: Row wise chemical reaction [message #1619 is a reply to message #1612] Thu, 02 June 2022 14:56 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 715
Registered: June 2014
Senior Member
I just have implemented the feature and deployed it in the development version, which you can download as replacement files for the 5.5.0 version. The links appear in the fineprint of the download page after checking 'read and understood'. Now, when opening the 'Merge Columns' dialog and selecting some structure columns you can also specify a generic reaction that defines how to react the selected compound with each other. An example is in the help text accessible from the dialog. Please let me know, whether this works for you...

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: Saving 2D-structure with labels
Next Topic: Medchem rules
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Fri Nov 22 06:21:30 CET 2024

Total time taken to generate the page: 0.03799 seconds
openmolecules.org