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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