openmolecules.org Forum: Functionality » Feature request: Structure does not contain

Home » DataWarrior » Functionality » Feature request: Structure does not contain (I'd like to see all compounds lacking a particular structure)

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

Feature request: Structure does not contain [message #2295]

Thu, 05 September 2024 22:15

smagavi
Messages: 1
Registered: September 2024

Junior Member

I'd like generate a list of all compounds that do not contain a particular element. Is there a way of doing that now? If not, a structure search with "does not maintain" would be great.

Thanks,
Sanjay

Report message to a moderator

Re: Feature request: Structure does not contain [message #2296 is a reply to message #2295]

Fri, 06 September 2024 09:58

thomas
Messages: 747
Registered: June 2014

Senior Member

There are two easy ways to achieve that:
- use a structure filter in 'contains' mode and just draw one atom; then invert the filter
or
- use a structure filter in 'contains' mode and just draw one atom; select the lasso tool,
double click the atom and select 'is part of exclude group'

Now you could use 'List->Create Row List From->Visible Rows...'

Report message to a moderator

Previous Topic:	Creating buttons
Next Topic:	Allow property names to be adjusted vertically

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Jun 13 05:03:32 CEST 2026

Total time taken to generate the page: 0.00475 seconds