Re: [Rdkit-discuss] Getting 3d coordinates from mol object

Sorry for spamming, sent to wrong mailing list. On Wed, Oct 23, 2019 at 7:50 PM Navid Shervani-Tabar wrote: > Hello, > > I'm trying to use OB to do some calculation related to the force fields. I > am using QM9 dataset and reading xyz files provided in the original paper. > > def xyz_to_smiles(f

[Rdkit-discuss] Getting 3d coordinates from mol object

Hello, I'm trying to use OB to do some calculation related to the force fields. I am using QM9 dataset and reading xyz files provided in the original paper. def xyz_to_smiles(fname: str) -> str: mol = next(pybel.readfile("xyz", fname)) smi = mol.write(format="smi") return smi.split()