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set aromatic draw style to `OEAromaticStyle_Circle` in atom mapper

Open mikemhenry opened this issue 2 years ago • 3 comments

Description

Motivation and context

Resolves #1082

How has this been tested?

Change log

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

mikemhenry avatar Sep 09 '22 06:09 mikemhenry

Codecov Report

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

codecov[bot] avatar Sep 09 '22 06:09 codecov[bot]

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.

ijpulidos avatar Sep 12 '22 02:09 ijpulidos

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?

mikemhenry avatar Sep 12 '22 19:09 mikemhenry

This failure looks unrelated, so merging.

jchodera avatar Oct 28 '22 05:10 jchodera