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[BUG] Double bonds rendered out of plane (CID: 243, 2244) #767

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dxdc opened this issue Feb 7, 2024 · 2 comments
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[BUG] Double bonds rendered out of plane (CID: 243, 2244) #767

dxdc opened this issue Feb 7, 2024 · 2 comments
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@dxdc
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dxdc commented Feb 7, 2024

Describe the bug
In some cases, the double bond for a carbonyl is being drawn out of plane. I'm wondering if -- inadvertently -- this is related to the getGoodCross function we've been discussing in #455.

To Reproduce
View the carbonyl rendered with the CID examples below (243, 2244). In the case of 2244, one of the carbonyls is correct and the other is not. I'm not sure if there are other examples, but these are at least two.

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CID: 243 (Benzoic Acid)

image

CID: 2244 (Aspirin)

image
@dxdc dxdc added the bug label Feb 7, 2024
@dkoes
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dkoes commented Feb 7, 2024

Yup, an updated getGoodCross would change this behavior.

dkoes added a commit that referenced this issue Feb 27, 2024
The problem wasn't actually in getCross but the code before.
@dkoes
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dkoes commented Feb 27, 2024

Sorry for the radio silence - been swamped. The above push should standardize these bonds (was actually unrelated to getGoodCross).
https://3dmol.org/tests/auto/generate_test.cgi?test=testdoubles

@dxdc dxdc closed this as completed Feb 27, 2024
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