Bug！In the conversion process of smiles and graph, the number of hydrogen atoms is converted incorrectly

pckroon / pysmiles

A lightweight python-only library for reading and writing SMILES strings

Apache License 2.0

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Bug！In the conversion process of smiles and graph, the number of hydrogen atoms is converted incorrectly #22

Closed Vencent-Won closed 2 years ago

Vencent-Won commented 2 years ago

code： smiles = 'CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2' graph = pysmiles.read_smiles(smiles) pysmiles.write_smiles(graph) Out：'O=C(NC(C(C[NH2+]Cc:1:c:c:c:c(:c1)OC)O)Cc:1:c:c:c:c:c1)c:1:c:c2:c:3NH[CH]CCC'

pckroon commented 2 years ago

Thanks for reporting this. I'm aware the hydrogen count is wrong for (some) annulated aromatic systems, this is mentioned in the readme. I'm tracking this problem in issue #19, so I'll close this one as a duplicate. If you think this is incorrect, feel free to reopen it with your reasoning.