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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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implement isomerism bug fixes plus tests #20

Closed fgrunewald closed 1 month ago

fgrunewald commented 2 months ago

@pckroon at the moment is is not required for the rs_isomer as the nodes only get annotated with '@' or '@@'. However, in the current code it is not possible to have the chiral center using the ring bond accounting. That's why it is not needed at the moment.

The ring thing is a bit tricky because we just strip the smiles string of these characters. Doing the ring thing would actually require looking up the index belonging to a ring atom and matching it.

fgrunewald commented 1 month ago

rings are fixed as long as they are within a fragment; chirality split between fragments remains a fragile thing