Generate Centre of Mass Cites from a fragalysis output
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TJGorrie commented
Add functionality to take a Fragalysis-output and calculate centre of masses that can be used to curate a site-list. Should take an input json file to append to.
Requires Fragalysis Output + (optional) json file
Calculated COMs and clusters them together 5 Angstrom difference and then change the json file to be used for something else later on.