Re: [Rdkit-discuss] XYZ to mol ???

Could you maybe just import the ase module and use their file converter functionality? On Fri, Jun 4, 2021 at 6:55 PM Storer, Joey (J) wrote: > *Message sent from a system outside of UConn.* > > Dear all, > > > > For molecular modeling workflows and interoperability with QM/MM etc., > > > > Can

Re: [Rdkit-discuss] XYZ to mol ???

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

Re: [Rdkit-discuss] XYZ to mol ???

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) wrote: > Dear all, > > > > For molecular modeling workflows and

Re: [Rdkit-discuss] XYZ to mol ???

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 Best regards,

Re: [Rdkit-discuss] XYZ to mol ???

Hi Joey, Have you looked at this? https://github.com/jensengroup/xyz2mol Pat On Fri, Jun 4, 2021 at 8:57 PM Storer, Joey (J) wrote: > Dear all, > > > > For molecular modeling workflows and interoperability with QM/MM etc., > > > > Can RDKit gain a Chem.XyzToMol(xyz) functionality? > > > >

Re: [Rdkit-discuss] XYZ to mol ???

Hi Joey, This is a non-trivial problem and one which Jan Jensen seems to have solved quite nicely with xyz2mol: https://github.com/jensengroup/xyz2mol Are you able to use that package? -greg On Sat, Jun 5, 2021 at 2:56 AM Storer, Joey (J) wrote: > Dear all, > > > > For molecular modeling

[Rdkit-discuss] XYZ to mol ???

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