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Protein RFE: Define a suitable prootein-protein atom mapping object #633

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IAlibay opened this issue Nov 15, 2023 · 1 comment
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@IAlibay
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IAlibay commented Nov 15, 2023

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?
@mikemhenry
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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

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