Hi Joey, You may take a look at this project from Jan Jensen:
https://github.com/jensengroup/xyz2mol If you have SMILES corresponding to your XYZ files you may also use this notebook of mine: https://gist.github.com/ptosco/4844d3635cf14d11e5e14381993915c1 HTH, cheers p. > On 4 Jun 2021, at 22:19, Storer, Joey (J) <jwsto...@dow.com> wrote: > > Dear all, > > For molecular modeling workflows and interoperability with QM/MM etc., > > Can RDKit gain a Chem.XyzToMol(xyz) functionality? > > Thanks for considering this. > > Joey Storer > Dow, Inc. > > General Business > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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