torch_geometric.datasets.InstructMolDataset

class InstructMolDataset(root: str, transform: Optional[Callable] = None, pre_transform: Optional[Callable] = None, pre_filter: Optional[Callable] = None, force_reload: bool = False)[source]

Bases: InMemoryDataset

The dataset from the “InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery” paper.

Parameters:
  • root (str) – Root directory where the dataset should be saved.

  • transform (callable, optional) – A function/transform that takes in an torch_geometric.data.Data object and returns a transformed version. The data object will be transformed before every access. (default: None)

  • pre_transform (callable, optional) – A function/transform that takes in an torch_geometric.data.Data object and returns a transformed version. The data object will be transformed before being saved to disk. (default: None)

  • pre_filter (callable, optional) – A function that takes in an torch_geometric.data.Data object and returns a boolean value, indicating whether the data object should be included in the final dataset. (default: None)

  • force_reload (bool, optional) – Whether to re-process the dataset. (default: False)