Re: [Rdkit-discuss] Atom-map numbers in SMILES

[Grégori G. <gr...@ge...>]

Hi Eleanor,

This is the way you can access the atom-map numbers:
for atom in mol.GetAtoms():
     atom_map = atom.GetProp("molAtomMapNumber")
What you obtain is a string.

Best,

Grégori


On 20. 10. 14 15:03, Eleanor J Gardiner wrote:
> Hi//RDkitters
>
> I'm trying to access atom-map numbers in SMILES strings in Python. I 
> read in
> ***** Release_2010.12.1 ******* (Changes relative to Release_2010.09.1)
>  that
>
> Atom-map numbers in SMILES are now supported. They can be accessed as 
> the atomic "molAtomMapNumber" property. (issue 3140494)
>
> but I cannot work out the Python syntax to get at them! What do I need 
> to import and what is the name of the property?
>
> Thanks
>
> Eleanor
>
>
>
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