On Tue, Dec 3, 2013 at 9:38 AM, Paolo Tosco <[email protected]> wrote:
>
> following suggestions from James and Michal, I implemented some
> functionality to add constraints to UFF and MMFF force-fields.
> The new functionality is exposed in both C++ and Python APIs, and is
> available in the current GitHub version.
>
Thanks for this Paolo. The functionality is no doubt going to be quite
useful.
I did a quick blog post showing one application of the fixed points and
distance contraints:
http://rdkit.blogspot.com/2013/12/using-allchemconstrainedembed.html
-greg
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