openmolecules.org

 
Home » DataWarrior » Functionality » R-Decomp doesnt show R1
R-Decomp doesnt show R1 [message #2468] Sat, 07 March 2026 22:39 Go to next message
Santora V is currently offline  Santora V
Messages: 11
Registered: March 2024
Junior Member
When I run an R-decomposition on the scaffold attached, the expected R1-R3 columns and most functional groups appear in the data table, but an R1 filter doesn't appear in the right panel. The scaffold, R2, and R3 selection lists appear as expected.

Also, hydrogen substituents at R1-R3 don't appear in the table (just empty cells), and the selection lists on the right do not show H as an option.

Any fixes appreciated.

VS

Report message to a moderator

Re: R-Decomp doesnt show R1 [message #2472 is a reply to message #2468] Fri, 03 April 2026 17:23 Go to previous messageGo to next message
thomas is currently offline  thomas
Messages: 747
Registered: June 2014
Senior Member
Hydrogen atoms are handled differently from other atoms by DataWarrior. Usually, they are not drawn. They are implicit. Infact, molecules in DataWarrior are processed without any hydrogen atoms, even if the structure contains some explicit hydrogen atoms. They also are not considered a substituent. An empty substituent means that open valences are always filled with hydrogens. Of course, non standard hydrogens are considered. For instance deuterium is treated like any other atoms and would show up as substituent.

I don't know, why you didn't get a filter for R1, but I assume that R1 is always hydrogen, i.e. empty. Then, there is nothing to select and you won't get a filter.

Report message to a moderator

Re: R-Decomp doesnt show R1 [message #2473 is a reply to message #2472] Fri, 10 April 2026 00:05 Go to previous messageGo to next message
Santora V is currently offline  Santora V
Messages: 11
Registered: March 2024
Junior Member
Thanks for your help.

In my file, R1, R2, and R3 all have multiple groups (not just H). All three have columns in the table, but only R2 and R3 appear as filters on the right, as shown in the attached pics.

Report message to a moderator

Re: R-Decomp doesnt show R1 [message #2475 is a reply to message #2473] Mon, 04 May 2026 12:05 Go to previous message
thomas is currently offline  thomas
Messages: 747
Registered: June 2014
Senior Member
I assume that the R1 category filter is not created as default-filter because the number of R1-Options is larger than 15. Category filters with very many categories are not practical anymore. However, you may always create a filter manually by  'Edit->New Filter...'

Report message to a moderator

Previous Topic: Suggestion: add molecular weight calculation for individual compound
Next Topic: Text filter with a list of #'s
Goto Forum:
  

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

Current Time: Sun Jul 26 05:04:05 CEST 2026

Total time taken to generate the page: 0.00542 seconds
openmolecules.org