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Add method to visualise an atom mapping #37

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IAlibay opened this issue Feb 1, 2022 · 3 comments · Fixed by #60
Closed

Add method to visualise an atom mapping #37

IAlibay opened this issue Feb 1, 2022 · 3 comments · Fixed by #60
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@IAlibay
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IAlibay commented Feb 1, 2022

Essentially we'd want our own version of what perses does here: https://github.com/choderalab/perses/blob/a8b490af0e4682082dfa442717ef45c1bd61f538/perses/rjmc/atom_mapping.py#L183-L310

See here for perses notebook: https://github.com/choderalab/perses/blob/master/examples/atom-mapping/Atom-mapping.ipynb

Use case: "I'm sitting in a notebook and I want to cycle through my atom map and see what's going on in each edge".

@richardjgowers
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@richardjgowers
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@mikemhenry this might be a fairly well defined issue, and there's plenty of examples of how to do this for rdkit molecules in the lomap repo (or elsewhere)

@mikemhenry mikemhenry self-assigned this Feb 2, 2022
@mikemhenry
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Sounds good! I will take this on.

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3 participants