tensorial.datasets package

Submodules

tensorial.datasets.qm9 module

class tensorial.datasets.qm9.Qm9(data_dir='data/', download=True, limit=None, as_graphs=None)

Bases: Sequence

Parameters:

• data_dir (str)

• download (bool)

• limit (int | None)

• as_graphs (dict | None)

FILENAME: Final[str] = 'dsgdb9nsd.xyz.tar.bz2'

QM9_STRUCTURES: Final[str] = 'qm9_structures'

URL: Final[str] = 'https://springernature.figshare.com/ndownloader/files/3195389'

to_graph(entry)

Parameters:

entry (dict[str, Any])

Return type:

GraphsTuple

Module contents

class tensorial.datasets.Qm9(data_dir='data/', download=True, limit=None, as_graphs=None)

Bases: Sequence

Parameters:

• data_dir (str)

• download (bool)

• limit (int | None)

• as_graphs (dict | None)

FILENAME: Final[str] = 'dsgdb9nsd.xyz.tar.bz2'

QM9_STRUCTURES: Final[str] = 'qm9_structures'

URL: Final[str] = 'https://springernature.figshare.com/ndownloader/files/3195389'

to_graph(entry)

Parameters:

entry (dict[str, Any])

Return type:

GraphsTuple