Names of the regression property, which should be a subset of the keys in the table above.
cutoff: float
cutoff: float
Cutoff distance for interatomic interactions, i.e. two atoms are connected in the corresponding graph if the distance between them is no larger than this.
Default: 5.0 Angstrom
raw_dir : str
...
...
@@ -70,8 +70,12 @@ class QM9Dataset(DGLDataset):
Default: ~/.dgl/
force_reload : bool
Whether to reload the dataset. Default: False
verbose: bool
verbose: bool
Whether to print out progress information. Default: True.
transform : callable, optional
A transform that takes in a :class:`~dgl.DGLGraph` object and returns
a transformed version. The :class:`~dgl.DGLGraph` object will be
transformed before every access.
Attributes
----------
...
...
@@ -102,7 +106,8 @@ class QM9Dataset(DGLDataset):
cutoff=5.0,
raw_dir=None,
force_reload=False,
verbose=False):
verbose=False,
transform=None):
self.cutoff=cutoff
self.label_keys=label_keys
...
...
@@ -112,7 +117,8 @@ class QM9Dataset(DGLDataset):
url=self._url,
raw_dir=raw_dir,
force_reload=force_reload,
verbose=verbose)
verbose=verbose,
transform=transform)
defprocess(self):
npz_path=f'{self.raw_dir}/qm9_eV.npz'
...
...
@@ -172,6 +178,10 @@ class QM9Dataset(DGLDataset):