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Issue with index for QM9 #20

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Sehmimul opened this issue Feb 9, 2025 · 0 comments
Open

Issue with index for QM9 #20

Sehmimul opened this issue Feb 9, 2025 · 0 comments

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@Sehmimul
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Sehmimul commented Feb 9, 2025

Hi, I have been trying to get the code working with the QM9 dataset and I get the following error even though I didn't change anything in the code. I am using the QM9 files given in the google drive. Any help would be greatly appreciated! Thanks!

  File "/home/sehmimul/torsional-diffusion/train.py", line 103, in <module>
    train_loader, val_loader = construct_loader(args, boltzmann_resampler=boltzmann_resampler)
  File "/home/sehmimul/torsional-diffusion/utils/dataset.py", line 258, in construct_loader
    dataset = ConformerDataset(args.data_dir, args.split_path, mode, dataset=args.dataset,
  File "/home/sehmimul/torsional-diffusion/utils/dataset.py", line 70, in __init__
    self.datapoints = self.preprocess_datapoints(root, split_path, pickle_dir, mode, num_workers, limit_molecules)
  File "/home/sehmimul/torsional-diffusion/utils/dataset.py", line 95, in preprocess_datapoints
    smiles = smiles[split]
IndexError: index 133112 is out of bounds for axis 0 with size 133111
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