graphdot.dataset.qm9 module¶
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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: