Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile

Many thanks again, Wim I was just moving in that direction, modifying directly the resulting molfile. Regards Santiago [http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/line3.jpg] [http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/M-red-200pxb.jpg]

Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile

Dear Santiago,Using D and T symbols for deuterium and tritium in MDL molfiles is outside the file format specification.Nonetheless, RDKit correctly parses those non-standard D and T symbols when reading an MDL molfile that contains them, as you can verify yourself through a simple test and also

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

Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile

Many thanks for your examples, Wim. But I was checking the option to save the labels D and T in the molfile for the hydrogen isotopes, as other tools can do. Regards Santiago [http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/line3.jpg]

Re: [Rdkit-discuss] Deuterium/Tritium labels in Molfile

Sorry for not reading your question properly. I am personally not aware of a way to export molfiles in this way in rdkit, but I might just be unaware. I think the easiest solution would be probably changing the molblock string post hoc by reading the M ISO line. for example like this in python: