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Updates to draw.py are causing a crash for charge separated bidentates #2744

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kirkbadger18 opened this issue Dec 9, 2024 · 0 comments
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@kirkbadger18
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When I try to run RMG in cases where charge separated bidentates show up, the recent updates to draw.py cause the following error:

image

I have isolated the issue by running the following input file in rmg-py main and rmg-database main with just the addition of one reaction in a reaction library. This one reaction contains a charge separated bidentate: XOXNO.

The dictionary looks like:
image
And the reaction looks like:
image

Here are the files needed to regenerate this error:
generate_error.zip

I think it has to do with this check in draw.py:
image

I tried deleting this check and it fixed the error for me, but I'm sure these lines must be here for a reason, and maybe deleting them would cause issues for someone else.

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