Dear stefan, I had a similar issue, and based on answer by Paolo Tosco, you can find MMFF Symbols/Definitions here : https://github.com/openbabel/openbabel/blob/master/data/mmffdef.par The thread: https://sourceforge.net/p/rdkit/mailman/message/36949170/
I hope this helps, Omar. On Fri, Oct 22, 2021 at 7:12 AM Hiemer, Stefan <stefan.hie...@fau.de> wrote: > Hello everyone, > > I need to find the symbolic atom types of the Merck force field in order > to create inputs for a Monte Carlo code (http://towhee.sourceforge.net/) > as indicated in this example > ( > https://sourceforge.net/p/towhee/code/HEAD/tree/Examples/Isobaric_Isothermal_Ensemble/MMFF94_Ethyleneoxide/towhee_input). > > As far as I can see, rdkit currently only provides the numerical MMFF > atom type via GetMMFFAtomType for each atom. Is there a convenient way > to get the symbolic ones (as the MC code requires them)? > > Thanks and Regards > Stefan > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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