Names of the regression property, which should be a subset of the keys in the table above.
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.
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
Default: 5.0 Angstrom
raw_dir : str
raw_dir : str
...
@@ -70,8 +70,12 @@ class QM9Dataset(DGLDataset):
...
@@ -70,8 +70,12 @@ class QM9Dataset(DGLDataset):
Default: ~/.dgl/
Default: ~/.dgl/
force_reload : bool
force_reload : bool
Whether to reload the dataset. Default: False
Whether to reload the dataset. Default: False
verbose: bool
verbose: bool
Whether to print out progress information. Default: True.
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
Attributes
----------
----------
...
@@ -102,7 +106,8 @@ class QM9Dataset(DGLDataset):
...
@@ -102,7 +106,8 @@ class QM9Dataset(DGLDataset):
cutoff=5.0,
cutoff=5.0,
raw_dir=None,
raw_dir=None,
force_reload=False,
force_reload=False,
verbose=False):
verbose=False,
transform=None):
self.cutoff=cutoff
self.cutoff=cutoff
self.label_keys=label_keys
self.label_keys=label_keys
...
@@ -112,7 +117,8 @@ class QM9Dataset(DGLDataset):
...
@@ -112,7 +117,8 @@ class QM9Dataset(DGLDataset):
url=self._url,
url=self._url,
raw_dir=raw_dir,
raw_dir=raw_dir,
force_reload=force_reload,
force_reload=force_reload,
verbose=verbose)
verbose=verbose,
transform=transform)
defprocess(self):
defprocess(self):
npz_path=f'{self.raw_dir}/qm9_eV.npz'
npz_path=f'{self.raw_dir}/qm9_eV.npz'
...
@@ -172,6 +178,10 @@ class QM9Dataset(DGLDataset):
...
@@ -172,6 +178,10 @@ class QM9Dataset(DGLDataset):