Dear Yingfeng,
On Fri, May 31, 2013 at 10:25 PM, Yingfeng Wang <[email protected]> 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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