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Describe the bug Chem.CanonSmiles generates alternating smiles strings from the same starting molecule, depending on number of runs.
To Reproduce
s = 'COC(=O)[C@@]12[C@@H]3N([C@H]4[C@@]5([C@@H](N([C@H]1[C@]3(C5c1ccc(OC)cc1)C(=O)OC)C(=O)OCc1ccccc1)[C@]4([C@H]2c1ccc(OC)cc1)C(=O)OC)C(=O)OC)C(=O)OCc1ccccc1' Chem.CanonSmiles(s) == Chem.CanonSmiles(Chem.CanonSmiles(s)) # returns False
Expected behavior Expected behaviour is that Chem.CanonSmiles should provide the same smiles string for single molecule
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered:
Hi there ,
problem is related with this fragment .... [C@@h]3N([C@H]4.... ,if you use .... [C@H]3N([C@H]4.... seems work fine.
To revise by @greglandrum
Sorry, something went wrong.
Thanks @joseerlang,
It seems you find the solution as it is incorrect to use h in SMILES, then is probably better to raise an exception in that case.
h
Thanks once again for a quick feedback!
You're welcome @alkorolyov-selvita
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Describe the bug
Chem.CanonSmiles generates alternating smiles strings from the same starting molecule, depending on number of runs.
To Reproduce
Expected behavior
Expected behaviour is that Chem.CanonSmiles should provide the same smiles string for single molecule
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered: