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fix: read all test smiles w/o missing #25

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fix: read all test smiles w/o missing #25

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23 changes: 11 additions & 12 deletions dataset/dataset_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -94,18 +94,17 @@ def read_smiles(data_path, target, task):
with open(data_path) as csv_file:
csv_reader = csv.DictReader(csv_file, delimiter=',')
for i, row in enumerate(csv_reader):
if i != 0:
smiles = row['smiles']
label = row[target]
mol = Chem.MolFromSmiles(smiles)
if mol != None and label != '':
smiles_data.append(smiles)
if task == 'classification':
labels.append(int(label))
elif task == 'regression':
labels.append(float(label))
else:
ValueError('task must be either regression or classification')
smiles = row['smiles']
label = row[target]
mol = Chem.MolFromSmiles(smiles)
if mol != None and label != '':
smiles_data.append(smiles)
if task == 'classification':
labels.append(int(label))
elif task == 'regression':
labels.append(float(label))
else:
ValueError('task must be either regression or classification')
print(len(smiles_data))
return smiles_data, labels

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