Dear Greg,
When I read that you did not reproduce the problem,
I updated from rdkit-2016-03.1 to rdkit-2017-03.1
and this solved the problem.
Thank you !
Jean-Marc
Le 19/06/2017 à 11:04, Greg Landrum a écrit :
Hi Jean-Marc,
I can't reproduce that:
In [2]: m =
Hi Jean-Marc,
I can't reproduce that:
In [2]: m = Chem.MolFromSmiles('CN1CCC[C@H]1c1cccnc1')
In [3]: Chem.MolToSmiles(m,isomericSmiles=True)
Out[3]: 'CN1CCC[C@H]1c1cccnc1'
In [4]: Chem.MolToSmiles(m,isomericSmiles=True,allHsExplicit=True)
Out[4]:
Dear All,
Chem.MolToSmiles(m, isomericSmiles=True, allHsExplicit=False) with m
being nicotine downloaded from PubChem returns
CN1CCC[C@H]1c1cccnc1 , which is consistent with the structure of nicotine.
Chem.MolToSmiles(m, isomericSmiles=True, allHsExplicit=True) returns
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