Hi Jim,
I have updated the gist to fix the bug that Andrew pointed out (thanks!).
That’s what happens when you write code while still in bed because you can’t
sleep :-/
Cheers,
p.
> On 31 Aug 2018, at 16:56, James T. Metz <jamestm...@aol.com> wrote:
>
> Paolo,
>
> Thank you for writing the PYTHON/RDkit/Jupyter code. I was able to run
> your
> code in Jupyter and obtain a contiguous rotatable bond count of 3 for the
> example molecule that you provided. Thanks again, much appreciated.
>
> Regards,
> Jim Metz
>
> James T. Metz, Ph.D.
> President, Metz Research LLC
> 422 Cross Road
> Gurnee, IL 60031
> (262) 581 - 2794
> jamestm...@aol.com
> www.metzresearch.com
>
>
>
> -----Original Message-----
> From: Paolo Tosco <paolo.tosco.m...@gmail.com>
> To: James T. Metz <jamestm...@aol.com>; rdkit-discuss
> <rdkit-discuss@lists.sourceforge.net>
> Sent: Fri, Aug 31, 2018 12:41 am
> Subject: Re: [Rdkit-discuss] descriptors beyond rotatable bond count and
> possible correlations with entropy
>
> Dear Jim,
> this gist should do what you need:
> https://gist.github.com/ptosco/baf6168c48c4271bf3c096d53adaaf82
> Cheers,
> p.
>
> On 28/08/2018 01:21, James T. Metz via Rdkit-discuss 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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