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
