Dear Rafal, the RDKit UFF implementation does not include an electrostatic term.
Best regards, Paolo On 11/18/16 08:58, Rafal Roszak wrote: > Hi all, > > How can I get atomic partial charged used by UFF? In original paper is > stated that "Partial charges are obtained using the recently published > QEq charge equilibration scheme" as described in > http://pubs.acs.org/doi/pdf/10.1021/j100161a070. Is RDKit follow this > scheme? > > Regards, > > Rafał > > ------------------------------------------------------------------------------ > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
