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

-- 

Jean-Marc Nuzillard
Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France

Tel : 03 26 91 82 10
Fax : 03 26 91 31 66
http://www.univ-reims.fr/ICMR

http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/



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