diff --git a/torchmdnet/datasets/md17.py b/torchmdnet/datasets/md17.py index 98d8c12c..b67e83f7 100644 --- a/torchmdnet/datasets/md17.py +++ b/torchmdnet/datasets/md17.py @@ -13,14 +13,14 @@ class MD17(InMemoryDataset): raw_url = "http://www.quantum-machine.org/gdml/data/npz/" molecule_files = dict( - aspirin="aspirin_dft.npz", - benzene="benzene_old_dft.npz", - ethanol="ethanol_dft.npz", - malonaldehyde="malonaldehyde_dft.npz", - naphthalene="naphthalene_dft.npz", - salicylic_acid="salicylic_dft.npz", - toluene="toluene_dft.npz", - uracil="uracil_dft.npz", + aspirin="md17_aspirin.npz", + benzene="md17_benzene2017.npz", + ethanol="md17_ethanol.npz", + malonaldehyde="md17_malonaldehyde.npz", + naphthalene="md17_naphthalene.npz", + salicylic_acid="md17_salicylic.npz", + toluene="md17_toluene.npz", + uracil="md17_uracil.npz", ) available_molecules = list(molecule_files.keys())