Dear Jean-Marc,

here:

https://gist.github.com/ptosco/6e4468350f0fff183e4507ef24f092a1#file-pdb_atom_names-ipynb
 


there's an example how to use the atom aliases in RDKit.

Cheers,
p.


On 12/16/2016 10:26 PM, Jean-Marc Nuzillard wrote:
> Hi all,
>
> I try add labels to atoms in a molecule, so that lines like
>
> A    1
> C12
> A    2
> C3
>
> are written when the molecule is written in a SD file.
>
> Considering atom a and alias text txt,
> I expected the function call SetAtomAlias(a, txt) to do the job.
> I found this function in a documentation page about the rdchem module.
> So, my script started with
>
> from rdkit import Chem
> from rdkit.Chem import rdchem
>
> I got:
>
> NameError: name 'SetAtomAlias' is not defined.
>
> I guess the solution is trivial.
> Forgive my ignorance.
>
> All the best,
>
> Jean-Marc
>


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