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gruenewald-lab / CGsmiles

Coarse-Grained Smiles (CGsmiles) for representing abitrarily complex molecules using a compact line notation
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Rings new #12

Closed fgrunewald closed 3 months ago

fgrunewald commented 5 months ago

pending pysmiles 2.0

pckroon commented 4 months ago

Hmmn, about the aromatic bond orders. I'd say you round the aromatic bond order down (to 1), and after, if your atom is aromatic you subtract another hydrogen.

Let me have a look at the code