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Overlap checker

Open pckroon opened this issue 3 years ago • 0 comments

It may be a nice idea to add a processor at the end of the pipeline that checks for overlaps/clashes. I think the relevant data should come from FF variables (or whatevers, we need to revisit the fileformat anyway). It would be nice to be able to set debug/info/warning messages based on different distance criteria. Is there any other functionality that should be exposed? For example, exclude certain atoms (name? type? pairs?) from the comparison.

pckroon avatar Oct 14 '20 11:10 pckroon