On 05/08/2020 19:44, Nikhil Maroli wrote:
I wanted to add atom types in mol2 file which is readable for amber/leap. Is it possible with rdkit?
I did some work on CCP4 and Amber atom types a few years ago and then converted to parm@Frosst (which I found to be a lot harder) but not to the point of correctness/publication (it was more than 90% coverage of the set suite though, IIRC).
https://github.com/pemsley/coot/blob/refinement/pyrogen/atom_types.py Maybe it would be a useful start. Paul. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
