Created a MolIterDataset which uses the ExampleProvider to provide a dataset with all the ExampleProviderSettings.
MolIterDataset is designed to be used with torch.utils.data.Dataloader(batch_size=None) since the ExampleProvider already provides a batch. Similarly to MolMapDataset, it returns a tuple of: lengths, centers, coords, atom_types, radii, and labels. These can be passed directly to gridmaker.forward to voxelize the batch. Translation and rotation of the examples is handled by the Dataset.
Created a MolIterDataset which uses the ExampleProvider to provide a dataset with all the ExampleProviderSettings.
MolIterDataset is designed to be used with
torch.utils.data.Dataloader(batch_size=None)since the ExampleProvider already provides a batch. Similarly to MolMapDataset, it returns a tuple of: lengths, centers, coords, atom_types, radii, and labels. These can be passed directly togridmaker.forwardto voxelize the batch. Translation and rotation of the examples is handled by the Dataset.