Dear Brian,
thank you! This is exactly what I needed.
All the best,
Jean-Marc
Le 17/06/2017 à 15:05, Brian Kelley a écrit :
After canonicalization, do the following
d = mol.GetPropsAsDict(True,True)
In the dictionary there will be a key something like _smilesAtomOutputOrder
which contains
After canonicalization, do the following
d = mol.GetPropsAsDict(True,True)
In the dictionary there will be a key something like _smilesAtomOutputOrder
which contains a vector of atom indices in output order.
Brian Kelley
> On Jun 17, 2017, at 1:42 PM, Jean-Marc Nuzillard
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