Jean-Marc,
This is very non-obvious, but here is how you can do it from python:
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles("NCCC")
>>> Chem.MolToSmiles(m)
'CCCN'
>>> m.GetProp("_smilesAtomOutputOrder")
'[3,2,1,0,]'
Note that this returns the list as a string which is sub-optimal.
GetPropsAsDict will convert these to proper python objects, however, this
is considered a private member so you need to return these as well:
>>> list(m.GetPropsAsDict(True,True)["_smilesAtomOutputOrder"])
[3, 2, 1, 0]
I'm converting to a list here to show the output, this is really a wrapped
vector but it can be used as a sequence. Hope this helps. Note that you
can just dump out the dictionary for any object with SetProp:
>>> m.GetPropsAsDict(True,True)
{'_smilesAtomOutputOrder': <rdkit.rdBase._vectj object at 0x10a8d20f0>,
'numArom': 0, '_StereochemDone': 1, '__computedProps':
<rdkit.rdBase._vectSs object at 0x10a8d2090>}
And see some of how the sausage is made inside.
Cheers,
Brian
On Sun, Dec 18, 2016 at 12:19 PM, Jean-Marc Nuzillard <
jm.nuzill...@univ-reims.fr> wrote:
> Hi all,
>
> maybe my question has been already been answered:
> when converting from Mol to a canonical SMILES string,
> is there a way to obtain the mapping between the atom indexes in the
> Mol object and the atom indexes in the SMILES chain?
>
> All the best,
>
> Jean-Marc
>
> --
>
> Dr. Jean-Marc Nuzillard
> Institute of Molecular Chemistry
> CNRS UMR 7312
> Moulin de la Housse
> CPCBAI, Bâtiment 18
> BP 1039
> 51687 REIMS Cedex 2
> France
>
> Tel : 33 3 26 91 82 10
> Fax :33 3 26 91 31 66
> http://www.univ-reims.fr/ICMR
>
> http://eos.univ-reims.fr/LSD/
> http://eos.univ-reims.fr/LSD/JmnSoft/
>
>
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