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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