Dear Paolo,
Many thanks,
Your solution works.
The key point is to considered an Alias as an atom property:
for i, atom in enumerate(m.GetAtoms()):
atom.SetProp('molFileAlias', 'C' + str(i + 1))
All the best,
Jean-Marc
Le 16/12/2016 à 23:30, Paolo Tosco a écrit :
> Dear Jean-Marc,
>
> he
Dear Peter,
I got:
AttributeError: 'module' object has no attribute 'SetAtomAlias'
with your example code, below.
Best regards,
Jean-Marc
Le 17/12/2016 à 00:44, Peter Gedeck a écrit :
Hello,
SetMolAlias is available in Python as a function and not as an Atom
method:
from rdkit import Ch
On Dec 16, 2016, at 3:27 PM, Andrew Dalke wrote:
> 2013 RDKit didn't preserve the atom order between labeled and unlabeled atoms.
...
> I no longer have an older version of RDKit installed.
My memory is wrong. I have rebuilt a version from 2013 and been unable to find
a failure case.
That is,
Hello
I tried it with the master branch. The function was added August 10, so
maybe too late for the current release. That commit added functions to
get/set atom specific MDL features (RLabel, atom alias, atom value).
Best
Peter
On Sat, Dec 17, 2016 at 7:47 AM Jean-Marc Nuzillard <
jm.nuzill...@
Sure. I still work with version 2016.03.1.
I will update my installation and try what you suggest.
All the best,
Jean-Marc
Le 17/12/2016 à 14:25, Peter Gedeck a écrit :
Hello
I tried it with the master branch. The function was added August 10,
so maybe too late for the current release. That
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