Hi
With a 2013 RDkit install we get consistent canonicalization between reaction
labelled and unlabelled atoms.
>>> mol = Chem.MolFromSmiles('C1CC([*])CCN1')
>>> Chem.MolToSmiles(mol)
'[*]C1CCNCC1'
>>> mol = Chem.MolFromSmiles('C1CC([*:1])CCN1')
>>> Chem.MolToSmiles(mol)
'[*:1]C1CCNCC1'
In 2015-09 we are seeing differences.
>>> mol = Chem.MolFromSmiles('C1CC([*])CCN1')
>>> Chem.MolToSmiles(mol)
'[*]C1CCNCC1'
>>> mol = Chem.MolFromSmiles('C1CC([*:1])CCN1')
>>> Chem.MolToSmiles(mol)
'C1CC([*:1])CCN1'
I can understand why canonicalization can be different between versions but I'm
not sure whether this change in behaviour is expected?
I'm afraid that I don't have ready access to a more recent install to test this
out.
Thanks
Stephen
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