diffalign.utils.datasetsΒΆ
Functions
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base_path: directory that contains GEOM dataset dataset_name: dataset name, should be in [qm9, drugs] conf_per_mol: keep mol that has at least conf_per_mol confs, and sampling the most probable conf_per_mol confs train_size ratio, val = test = (1-train_size) / 2 tot_mol_size: max num of mols. |
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base_path: directory that contains GEOM dataset dataset_name: dataset name, should be in [qm9, drugs] conf_per_mol: keep mol that has at least conf_per_mol confs, and sampling the most probable conf_per_mol confs train_size ratio, val = test = (1-train_size) / 2 tot_mol_size: max num of mols. |
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Classes
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