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Performing sanitise on the two SMILES below results in the first raising the following exception (expected) and the second one not.
Explicit valence for atom # 34 N, 5, is greater than permitted
The second SMILES is representing the same compound but as Kekulé, with explicit hydrogens, and different ordering .
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(cc1)[NH2]=N a
[H]O[C@]([H])(C([H])([H])N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])N([H])([H])=N)[C@@]([H])(N([H])C(=O)O[C@]2([H])C([H])([H])OC([H])([H])C2([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H] b
The text was updated successfully, but these errors were encountered:
In [5]: m=Chem.MolFromSmiles('[H]N([H])([H])[H]')
In [6]: m.Debug()
Atoms:
07Nchg: 0deg: 0exp: 0imp: 3hyb: 4arom?: 0chi: 0Bonds:
In [8]: m=Chem.MolFromSmiles('[2H]N([2H])([2H])[2H]')
[11:53:29] Explicitvalenceforatom# 1 N, 4, is greater than permitted
Performing sanitise on the two SMILES below results in the first raising the following exception (expected) and the second one not.
Explicit valence for atom # 34 N, 5, is greater than permitted
The second SMILES is representing the same compound but as Kekulé, with explicit hydrogens, and different ordering .
The text was updated successfully, but these errors were encountered: