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Odd drawing behavior with radicals and MolsToGridImage #4156

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pstjohn opened this issue May 19, 2021 · 1 comment · Fixed by #4163
Closed

Odd drawing behavior with radicals and MolsToGridImage #4156

pstjohn opened this issue May 19, 2021 · 1 comment · Fixed by #4163
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@pstjohn
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pstjohn commented May 19, 2021

Occurs with rdkit version 2021.03.02, (and 2021.03.01, but this seems to be a recent change. I could try to track down an older rdkit version that didn't have this issue if that's helpful)

https://gist.github.com/pstjohn/d7887e6349009e414bd84a18fbc6b952

Including a radical in a molecule for MolsToGridImage seems to affect the scaling considerably, but oddly only if it's not in the first position.
Screen Shot 2021-05-19 at 9 49 02 AM

It doesn't happen with all radicals though, smaller ones don't trigger the rescaling.
Screen Shot 2021-05-19 at 9 49 46 AM

@pstjohn pstjohn added the bug label May 19, 2021
@DavidACosgrove
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Groan. It’s my least favourite part of the drawing code. I’ll take a look tomorrow. Thanks for the clear and concise report.
Dave

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3 participants