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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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clean up bond order propagation #11

Open fgrunewald opened 6 months ago

fgrunewald commented 6 months ago

bond orders in fragments are appended onto the bond-order string. Probably more sensible to make this a namedtuple or something