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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Lazy merging? #587

Closed csbrasnett closed 2 months ago

csbrasnett commented 2 months ago

If I have a protein complex with many chains and just want a single merged itp out, the current input is slightly annoying in having to make list of all of them (although, I often think this of even something with 2 chains... more of a reflection on me than anything else...)

Is there any reason in principle implementing something like -merge all is a bad idea? Happy to do the PR myself but just wanted to check if this has been discussed and rejected before!

pckroon commented 2 months ago

By all means go ahead, I think it's a fine feature :) I can't think of any reason why this would be a particularly bad idea.