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cheminfo-py / xtbservice

MIT License
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different results for different equivalent SMILES #21

Open kjappelbaum opened 1 year ago

kjappelbaum commented 1 year ago

C1(=CC(=CC=C1CN)C)​

Via Pubchem: CC1=CC=C(C=C1)CN​

Via smiles generator: Cc1ccc(CN)cc1