Re: [Rdkit-discuss] Problems reading XYZ file

Hi Guys, I'm sorry it took me this long to try it... But I could finally get to it, and it works well now. Thanks for your help! -- Gustavo Seabra. On Tue, Apr 11, 2023 at 3:19 AM Jan Halborg Jensen wrote: > Hi Gustavo > > raw_mol = Chem.MolFromXYZFile('acetate.xyz') > mol = Chem.Mol(raw_mol)

Re: [Rdkit-discuss] Problems reading XYZ file

Hi Gustavo raw_mol = Chem.MolFromXYZFile('acetate.xyz') mol = Chem.Mol(raw_mol) rdDetermineBonds.DetermineBonds(mol,charge=-1) Best regards, Jan On 7 Apr 2023, at 22.57, Gustavo Seabra mailto:gustavo.sea...@gmail.com>> wrote: Hi everyone, I'm having difficulties using