Dear Greg,
Thanks for letting me know.
Yingfeng
On Sat, Jun 1, 2013 at 12:08 AM, Greg Landrum <[email protected]>wrote:
> 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
>
>
------------------------------------------------------------------------------
Get 100% visibility into Java/.NET code with AppDynamics Lite
It's a free troubleshooting tool designed for production
Get down to code-level detail for bottlenecks, with <2% overhead.
Download for free and get started troubleshooting in minutes.
http://p.sf.net/sfu/appdyn_d2d_ap2
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
