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

Wed, 13 July 2022 22:30

thomas
Messages: 741
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.

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[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

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