SeparatedTopologies

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This PR includes a non-oechem/oespruce code path for each time one of those functions is called. (using either rdkit or mdtraj instead). TODO: I need to double check how mapped...

richardjgowers

environment.yaml pulls new versions of packages that probably don't work together with this code

6

Is it possible to provide a list of package versions that once worked and can now be pinned? I find that the scripts here are not working and I am...

therealchrisneale

I noticed that this `max_distance` filter is not being applied to all relevant protein - ligand atom distances. https://github.com/MobleyLab/SeparatedTopologies/blob/e7f712379472ea320cc049a78b19405014d8bbce/boresch_restraints.py#L390 The intent of this filter is to select protein atoms that...

hannahbaumann