gruenewald-lab / CGsmiles

Coarse-Grained Smiles (CGsmiles) for representing abitrarily complex molecules using a compact line notation
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updated hydrogen accounting and aromaticity #29

Closed fgrunewald closed 1 week ago

fgrunewald commented 2 weeks ago

This one updates the h accounting and aligns it with the latest pysmiles aromaticity version. Overall, the largest change is that things like imidazole, when written incorrectly using the aromatic shorthand, will raise an error. The rest is just cleaning, which is made possible by the new pysmiles code.

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