Re: [Rdkit-discuss] descriptors beyond rotatable bond count and possible correlations with entropy

[Paolo T. <pao...@gm...>]

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 <jam...@ao...> 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
> Jam...@AO...
> www.metzresearch.com
> 
> 
> 
> -----Original Message-----
> From: Paolo Tosco <pao...@gm...>
> To: James T. Metz <jam...@ao...>; rdkit-discuss <rdk...@li...>
> 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
> 
> 
> 
> 
> 
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> 
> 
> _______________________________________________
> Rdkit-discuss mailing list
> Rdk...@li...
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>