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Protein RFE: Define a suitable prootein-protein atom mapping object

Open IAlibay opened this issue 1 year ago • 1 comments

One of the current "hurdles" to doing protein RFEs is that we haven't decided on the right AtomMapping object for protein-protein transformations.

Could we just use LigandAtomMapping for now and do the giant int:int dictionary optimization later?

TODO:

  • [ ] Rename LigandAtomMapping?
  • [ ] Add necessary convenience / docs to get protein-protein atom mappings out of Kartograf?

IAlibay avatar Nov 15 '23 11:11 IAlibay

I vote for that, until it falls over that will be the most powerful way (since we can specify the mapping entirely) and that means a non-protein away atom mapper can be coerced to work as well

mikemhenry avatar Dec 05 '23 21:12 mikemhenry