I know this doesn't address the question exactly - but you can also do this (using RDKit) via the jan jensen and colleague's xyz2mol --> https://github.com/jensengroup/xyz2mol - lew
On Sat, Jun 5, 2021 at 10:56 AM 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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