Thanks Paolo!
I think it will be great for the RDKit to finally have a better force
field. UFF is certainly better than nothing, but having access to MMFF94 is
a big step forward.
For the list: once Paolo has decreased the size of the testing data (the
original files total to >30MB) this will be available on the trunk. It
should certainly be available in the next release.
Best,
-greg
On Thu, Aug 22, 2013 at 10:27 PM, Paolo Tosco <paolo.to...@unito.it> wrote:
> Dear all,
>
> a new RDKit branch, labelled "ptosco-MMFF", is available for download.
> It provides a full implementation of the MMFF force field, which can be
> accessed through a C++ API rather similar to the one currently available
> for the UFF force field; Python wrappers will follow very soon. The
> implementation was validated against the official MMFF validation suite
> (http://www.ccl.net/chemistry/resources/data/index.shtml) using a test
> program included in the new branch
> (Code/ForceField/MMFF/testMMFFForceField.cpp); all tests were passed for
> both MMFF94 and MMFF94s variants.
>
> Kind regards,
> Paolo
>
> --
> ==========================================================
> Paolo Tosco, Ph.D.
> Department of Drug Science and Technology
> Via Pietro Giuria, 9 - 10125 Torino (Italy)
> Tel: +39 011 670 7680 | Mob: +39 348 5537206
> Fax: +39 011 670 7687 | E-mail: paolo.to...@unito.it
> http://open3dqsar.org | http://open3dalign.org
> ==========================================================
>
>
>
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