from rdkit import Chem from rdkit.Chem import AllChem smiles = "Oc1ccc(C=O)cc1O" mol = Chem.MolFromSmiles(smiles) molH = Chem.AddHs(mol) AllChem.EmbedMolecule(molH) if mol: xyz = Chem.MolToXYZBlock(molH) xyzfile = open(f"orca.xyz", "w") xyzfile.write(f"{xyz}") xyzfile.close()