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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

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

Fri, 06 September 2024 09:58

thomas
Messages: 742
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...'

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