Closed WoohyunSonTMS closed 10 months ago
You may wanna have a look at this file https://github.com/ehoogeboom/e3_diffusion_for_molecules/blob/main/qm9/rdkit_functions.py
Although, by converting to SMILES, a lot of useful information is lost so it is questionable how useful it is anyway
You may wanna have a look at this file https://github.com/ehoogeboom/e3_diffusion_for_molecules/blob/main/qm9/rdkit_functions.py
Although, by converting to SMILES, a lot of useful information is lost so it is questionable how useful it is anyway