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Warn when stereochemistry is ambiguous. #641

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johnmay opened this issue Jun 17, 2020 · 3 comments · Fixed by #826
Closed

Warn when stereochemistry is ambiguous. #641

johnmay opened this issue Jun 17, 2020 · 3 comments · Fixed by #826

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@johnmay
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johnmay commented Jun 17, 2020

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@johnmay
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johnmay commented Jun 17, 2020

image

@jwleath
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jwleath commented Jul 7, 2020

Hi, I've searched the net for explanations of stereochemistry but didn't find much. Would you provide an explanation of what conditions this feature should detect?

@johnmay
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johnmay commented Jul 7, 2020

The issue is the wedge is between two stereocentres. Normally stereochemistry is only interpreted at the narrow end of the Wedge but you can also from the wide end. We currently do both but should only do the narrow end and emit a warning.

See ST-0.5 http://publications.iupac.org/pac/2006/pdf/7810x1897.pdf

@johnmay johnmay mentioned this issue Feb 7, 2022
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@egonw egonw closed this as completed in #826 Feb 8, 2022
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Patch/ambig stereo cdk/cdk
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@johnmay @jwleath