openmolecules.org Forum: Functionality » Search for "any atom" in structure editor

Home » DataWarrior » Functionality » Search for "any atom" in structure editor

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

Re: Search for "any atom" in structure editor [message #1671 is a reply to message #1666]

Wed, 13 July 2022 22:30

thomas
Messages: 747
Registered: June 2014

Senior Member

The key is to use the lasso tool. If you edit a substructure (as opposed to a molecule, which does not support query features), then you can select the lasso tool and double click an atom (or one of multiple selected atoms) to open the atom query feature dialog. Here you define your example cases as follows:
- "any atom": first checkbox in the dialog is 'Any atomic number'
- "either carbon or nitrogen": type 'N,C' in the 'Allowed Atoms' field
- "not a carbon": select 'Any atomic number' and type 'C' in 'Excluded Atoms' field

This works in all places that allow you to edit substructures, e.g. reaction in combinatorial enumeration, 2D-coordinate generation, etc.

Report message to a moderator

[Message index]

		Search for "any atom" in structure editor By: TomSilico on Mon, 11 July 2022 10:41
		Re: Search for "any atom" in structure editor By: thomas on Wed, 13 July 2022 22:30
		Re: Search for "any atom" in structure editor By: rkp@23 on Fri, 28 April 2023 21:37
		Re: Search for "any atom" in structure editor By: thomas on Sat, 29 April 2023 13:50

Previous Topic:	Opening .CSV file
Next Topic:	showing variable txt/values at "showMessage" macros

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Sep 09 00:12:05 CEST 2026

Total time taken to generate the page: 0.01467 seconds