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 ========================================================== ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
