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Patch for processed 3D data loader #3

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Patch for processed 3D data loader #3

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2 changes: 1 addition & 1 deletion boom/data/load_processed_3d_data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,6 @@ def load_3D_data(property, cached_file, split_file=None):
"u298",
"zpve",
]:
return retrieve_qm9_dataset(cache_file_name=cached_file)
return retrieve_qm9_dataset(cache_file_name=cached_file, split_file=split_file)
else:
ValueError("Other 3D datasets currently not tested")
2 changes: 1 addition & 1 deletion boom/data/prepare_3D_mols.py
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Expand Up @@ -77,7 +77,7 @@ def retrieve_qm9_dataset(cache_file_name, split_file):
# smiles_data = package_data_loader("qm9_data_with_ood_splits_with_inchi.csv")

with open(split_file, "r") as f:
data = f.read().splitlines()
smiles_data = f.read().splitlines()
smiles_list = [x.strip().split(",")[0] for x in smiles_data[1:]]
smiles_list = [Chem.MolToSmiles(Chem.MolFromSmiles(x)) for x in smiles_list]
# inchi_list = [Chem.MolToInchi(Chem.MolFromSmiles(x)) for x in smiles_list]
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5 changes: 1 addition & 4 deletions boom/datasets/CoordDataset.py
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Expand Up @@ -51,13 +51,10 @@ def __init__(
split_file = os.path.join(
cur_dir, "qm9_data_with_ood_splits_with_inchi.csv"
)

data = load_processed_data(property, split_file)
self.data = load_3D_data(self.property, cached_file, split_file)

self.dataset_type = f"{split.lower()}_{property.lower()}"

data = load_processed_data(property, split_file)

assert type(data) == dict
assert type(self.data) == dict

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