Dear all,
As many of you are no doubt aware, the Python community plans to
discontinue support for Python 2 in 2020. A growing number of projects in
the Scientific Python stack are making the same transition and have made
that explicit here:
http://www.python3statement.org/
I will be adding the R
Dear all,
sorry for asking for something that has certainly been already answered.
Chem.MolToSmiles(m) produced a SMILES string for the the given molecule m.
How is it possible to associate the order of atom apparition in the
SMILES chain
to a list of atom indexes in m?
All the best,
Jean-Ma
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
> wrote:
>
> D
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