Well done Paolo! During last year's UGM, when Greg asked for an RDKit
wishlist from the audience, this functionality was suggested by more than
one person.
Thanks!
JP
On 23 August 2013 04:28, Greg Landrum <greg.land...@gmail.com> wrote:
> 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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