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SiMolecule / centres

Perception and labelling of stereogenic centres in chemical structures
BSD 2-Clause "Simplified" License
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more opportunistic stereo assignment for polymers #6

Closed egonw closed 9 months ago

egonw commented 1 year ago

See https://github.com/cdk/depict/issues/48#issuecomment-1257567395

The following example shows that the polymer version of the monomer could have stereochemistry, under reasonable assumptions. Actually, I think the missing R/S annotation on the left can actually be resolved without knowing the * (not?):

image

johnmay commented 9 months ago

Fixed in release 1.2 (and 1.2.1). Not sure if live on SiMolecule/cdkdepict yet though.