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Stereochemistry not output to SMILES when allHsExplicit=True #1219

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greglandrum opened this issue Dec 19, 2016 · 0 comments
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Stereochemistry not output to SMILES when allHsExplicit=True #1219

greglandrum opened this issue Dec 19, 2016 · 0 comments
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bug
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2016_09_3

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@greglandrum
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Here's the simple demo:

In [8]: m = Chem.MolFromSmiles('C[C@H](F)(Cl)')

In [9]: Chem.MolToSmiles(m,isomericSmiles=True,allHsExplicit=True)
Out[9]: '[CH3][CH]([F])[Cl]'

Discovered by @ptosco
@greglandrum greglandrum added this to the 2016_09_3 milestone Dec 19, 2016
greglandrum added a commit to greglandrum/rdkit that referenced this issue Dec 20, 2016
@greglandrum
Fixes rdkit#1219
eb02614
greglandrum added a commit that referenced this issue Dec 21, 2016
@greglandrum
Fixes #1219 (#1220)
60d163c
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