Dear Yingfeng,
On Fri, May 31, 2013 at 10:25 PM, Yingfeng Wang ywang...@gmail.com wrote:
How do I retrieve the dissociation energy of a bond in a molecule.
Say, I have
from rdkit import Chem
m =Chem.MolFromInchi('InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-
12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)')
mybond = m.GetBondBetweenAtoms(8,7)
Is there a way for me to retrieve the dissociation energy of mybond?
The RDKit does not have this type of functionality.
-greg
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