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assignStereochemistry does not handle Atropisomers #8108

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ricrogz opened this issue Dec 16, 2024 · 0 comments
Open

assignStereochemistry does not handle Atropisomers #8108

ricrogz opened this issue Dec 16, 2024 · 0 comments
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@ricrogz
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ricrogz commented Dec 16, 2024

Atropsiomer detection is not part of the usual assignStereochemistry() workflow. This means that Atropisomers will only be detected at import time, or when an explicit call to detectAtropisomerChirality() is made.

This means that atropisomers won't be detected, updated or cleared (since assignStereochemistry(cleanIt=true) also does not clear atropisomer bond stereo markers either) after that, even if we made changes to the mol that directly affect the atropisomer groups (e.g. reverting the bond/parity that defines the atropisomer), leaving the mol with invalid stereo.

It feels like the atropisomer detection should be triggered inside assignStereochemistry().

@ricrogz ricrogz added the bug label Dec 16, 2024
@greglandrum greglandrum self-assigned this Dec 21, 2024
@greglandrum greglandrum changed the title Atropisomers are only detected on import assignStereochemistry does not handle Atropisomers Dec 21, 2024
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