When will smiles be randered as Kekule structrue and when will not?

reymond-group / smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

https://smilesdrawer.rocks

MIT License

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Open Valen-C12 opened 1 year ago

Valen-C12 commented 1 year ago

And can we config it to always (not) use kekulize?

Acylation commented 1 year ago

Seems like only when all carbons in the ring in lower case will the ring be aromatized.

luokui-c12 commented 10 months ago

smiles should be kekulize mode

xavierholt commented 2 months ago

Here are some more test cases. My summary of the current behaviour:

Rings only draw as aromatic when all the atoms (not bonds!) that make up the ring are aromatic (lower case).
Double bonds draw as half-dashed aromatic bonds when they're both a) between aromatic atoms and b) in rings.
Explicit aromatic bonds (:) draw as single bonds; I can't figure out how to draw one that's not part of a ring.