MolDataset Test Fixes and Collate Function

gnina / libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

https://gnina.github.io/libmolgrid/

Apache License 2.0

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MolDataset Test Fixes and Collate Function #63

Closed drewnutt closed 3 years ago

drewnutt commented 3 years ago

Added a static method for a collate function to be used by torch.utils.data.DataLoader

Fixed the test for MolDataset, now passes. Added testing for using MolDataset with torch.utils.data.DataLoader when using molgrid.MolDataset.collateMolDataset, passes tests