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set aromatic draw style to OEAromaticStyle_Circle in atom mapper #1103

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merged 6 commits into from Oct 28, 2022

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mikemhenry
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Description

Motivation and context

Resolves #1082

How has this been tested?

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Set aromatic draw style to `OEAromaticStyle_Circle` in atom mapper rendering

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codecov bot commented Sep 9, 2022

Codecov Report

Merging #1103 (ed5bb3a) into main (2ff4a7b) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@ijpulidos
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Thanks! I was trying to see how the visualization changes using the code in https://gist.github.com/IAlibay/089f614665ab3a10d076990ba8cd8024 from issue #1078 , but I don't really see a difference. What do we expect to be different here? As far as I remember that notebook/issue was the cause of this feature request.

@mikemhenry mikemhenry enabled auto-merge (squash) September 12, 2022 15:29
@mikemhenry
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I think our answer is somewhere here:
https://github.com/choderalab/perses/blob/main/perses/rjmc/atom_mapping.py#L305-L310

Is calling oedepict.OERenderMolecule(oeimage, display) enough to get all the opts we configured, or do we need to pass a return value to another function?

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@jchodera jchodera left a comment

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This looks good to me!

@jchodera
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This failure looks unrelated, so merging.

@jchodera jchodera merged commit a95bf8d into main Oct 28, 2022
@jchodera jchodera deleted the fix/issue_1082 branch October 28, 2022 05:23
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Change aromaticity drawing style
3 participants