MolecularDiffusion.data.dataset¶

Attributes¶

logger

Classes¶

`pointcloud_dataset`	Point cloud dataset for EDM archietcture
`pointcloud_dataset_pyG`

Module Contents¶

class MolecularDiffusion.data.dataset.pointcloud_dataset(root, df_path=None, xyz_dir=None, ase_db_path=None, coord_file=None, natoms_file=None, max_atom=0, with_hydrogen=True, forbidden_atoms=[], verbose=1, node_feature_choice=None, target_fields=None, pad_data=False, dataset_name='suisei', allow_unknown=False, **kwargs)¶

Bases: MolecularDiffusion.data.component.dataset.PointCloudDataset

Point cloud dataset for EDM archietcture

Parameters:

path (str) – path to store the dataset
verbose (int, optional) – output verbose level
**kwargs

class MolecularDiffusion.data.dataset.pointcloud_dataset_pyG(root, df_path=None, xyz_dir=None, ase_db_path=None, coord_file=None, natoms_file=None, max_atom=0, with_hydrogen=True, forbidden_atoms=[], verbose=1, node_feature_choice=None, target_fields=None, pad_data=False, dataset_name='suisei', edge_type='fully_connected', radius=4.0, n_neigh=5, allow_unknown=False, **kwargs)¶: Bases: MolecularDiffusion.data.component.dataset.GraphDataset

MolecularDiffusion.data.dataset.logger¶