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Mark unspecified double bond steroechemistry when labelling bonds of a d... #115

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@johnmay johnmay commented Feb 3, 2015

...epiction.

Double bond conformation is indicated by atom positions - when the conformation is unspecified we need to explicitly mark it as such. This can be done with wavy bonds (recommended by IUPAC) or crossed bonds (needed sometimes).

The code doesn't do a full stereo perception and so may add wavy bonds when not needed but this is better then leaving them off and accidentally indicating it. It's actually a lot more difficult to prove something isn't a stereo centre then to say it is. Double bonds in macro cycles are a problem but they are generally with our current stereochemistry - will think about a fix for that this month.

Example:
 photo but-2-ene_zps0eba3348.png

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egonw commented Feb 4, 2015

Excellent! I looked at the patch, which looks OK, and it compiles fine.

@egonw egonw closed this Feb 4, 2015
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johnmay commented Feb 4, 2015

Thanks.

@johnmay johnmay deleted the feature/unspec-db-stereo branch May 2, 2015 11:56
egonw added a commit to egonw/cdk that referenced this pull request Aug 10, 2016
johnmay added a commit that referenced this pull request Aug 10, 2016
Added reference (closes feature request #115)
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