openmolecules.org

 
Home » DataWarrior » Functionality » Decompose R-Groups (Specify the R-group numbers on a scaffold)
Decompose R-Groups [message #2346] Wed, 06 November 2024 13:02 Go to next message
amorrison
Messages: 38
Registered: March 2016
Member
Hi,

I use the decompose R-groups for SAR analysis frequently. Usually DataWarrior does a great job across multiple scaffolds of placing the R-groups in the correct place but in some cases I would like to specify what a particular substitution off the scaffold should be e.g. R1. I don't think this currently possible in the current version of DataWarrior, but would it be easy to implement?

Many thanks,
Angus

Report message to a moderator

Re: Decompose R-Groups [message #2349 is a reply to message #2346] Tue, 12 November 2024 19:07 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 715
Registered: June 2014
Senior Member
I presume it would need a non-trivial UI to do that, while I am not sure, whether I understand correctly. Do you refer to 'multiple scaffolds' matching the same query? Or actually an undesired scaffold match on a real compound if there are multiple matches because of symmetry?

How would like to indicate critical cases before running the deconvolution or 'correct' assignments for individual rows after it? From an UI perspective both seems rather difficult to do...

Report message to a moderator

Re: Decompose R-Groups [message #2351 is a reply to message #2349] Sun, 17 November 2024 08:34 Go to previous message
amorrison
Messages: 38
Registered: March 2016
Member
Hi Thomas,

Thanks for getting back to me. I guess I was thinking along the lines of providing R group numbers to the scaffold as in the attached image.

No problem at all if this is too difficult from a coding perspective and thanks for getting back to me.

Angus

Report message to a moderator

Previous Topic: Can I see all the molecules from a given patent at once?
Next Topic: extend the Chembl search to RNA
Goto Forum:
  

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

Current Time: Thu Nov 21 14:24:16 CET 2024

Total time taken to generate the page: 0.03254 seconds
openmolecules.org