Hi Have a look at https://github.com/jensengroup/xyz2mol and https://github.com/rdkit/UGM_2020/blob/master/Presentations/C%C3%A9dricBouysset_From_RDKit_to_the_Universe.pdf<https://github.com/rdkit/UGM_2020/blob/master/Presentations/CédricBouysset_From_RDKit_to_the_Universe.pdf>
Best regards, Jan On 4 Jun 2021, at 22.19, Storer, Joey (J) <jwsto...@dow.com<mailto: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<mailto:Rdkit-discuss@lists.sourceforge.net> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=04%7C01%7Cjhjensen%40chem.ku.dk%7Cacecd184c43c40ce73b908d927bcc527%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C0%7C637584513986885216%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=X8ly2UQqhh%2FVdgadNEhGFx2xw%2B1lDXjkmiOXjyYRCFY%3D&reserved=0
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