Little late to the party, but here is an RDKit implementation of a
contiguous rotatable bond count I wrote awhile ago:
https://gist.github.com/coleb/4737a1dc77b5f5f8a7bbe4b23f39f2c4
Doesn't return the actual bonds like Paolo's does. But it does take into
account amides, triple bonds, and terminal groups.
Happy to submit it as an RDKit pull request at the UGM hack day if there's
interest.
Cheers,
Brian
On Fri, Aug 31, 2018 at 4:17 PM Thomas Evangelidis <teva...@gmail.com>
wrote:
> Hi,
>
> I am also very interested in measures of ligand flexibility. There has
> been a post about a new descriptor 3 days ago that might be more
> "descriptive" than the largest number of contiguous rotatable bonds.
>
>
> https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg08196.html
>
> best,
> Thomas
>
>
> On Tue, 28 Aug 2018 at 02:22, James T. Metz via Rdkit-discuss <
> rdkit-discuss@lists.sourceforge.net> wrote:
>
>> RDkit users,
>>
>> Is there a RDkit descriptor (or code) to determine the largest number
>> of contiguous
>> rotatable bonds in a small molecule?
>>
>> Hmmm... it seems likely that ligand conformational flexibility might
>> be
>> somehow related to the entropy component of ligand binding. Has anyone
>> made
>> a plot of the experimental TdS term from calorimetry vs. any number of
>> computational measures of ligand flexibility? Any correlation?
>>
>> Regards,
>> Jim Metz
>>
>>
>>
>>
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>
>
> --
>
> ======================================================================
>
> Dr Thomas Evangelidis
>
> Research Scientist
>
> IOCB - Institute of Organic Chemistry and Biochemistry of the Czech
> Academy of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>
> Prague, Czech Republic
> &
> CEITEC - Central European Institute of Technology <https://www.ceitec.eu/>
> Brno, Czech Republic
>
> email: teva...@gmail.com
>
> website: https://sites.google.com/site/thomasevangelidishomepage/
>
>
>
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