graphdot.dataset.qm9 module

graphdot.dataset.qm9.QM9(download_url='https://ndownloader.figshare.com/files/3195389', local_filename='dsgdb9nsd.xyz.tar.bz2', overwrite=False, ase=False)[source]

Quantum chemistry structures and properties of 134 kilo molecules.

References:

  • Ramakrishnan, Raghunathan, et al. “Quantum chemistry structures and

properties of 134 kilo molecules.” Scientific data 1.1 (2014): 1-7.

Parameters:
  • download_url (str) – URL to download the qm7.mat data file.
  • local_filename (str) – Name for local storage of the data file.
  • overwrite (bool) – Whether or not to overwrite the local file if one already exists.
  • ase (bool) – Whether to create ASE Atoms objects from the dataset.
Returns:

qm9 – A dataframe containing the data from QM9.
Return type:

DataFrame