Update Preprocessing Script.py

Preprocessing Script.py

@@ -61,8 +61,8 @@ for substance_id, alert in problems:
 
 #5. Select columns and rename the dataset
 
-AA.rename(columns={'X': 'new SMILES'}, inplace=True)
-newAA = AA[['new SMILES', 'substance_id', 'aggref_index', 'logP', 'reference']]
+AA.rename(columns={'X': 'SMILES'}, inplace=True)
+newAA = AA[['SMILES', 'substance_id', 'aggref_index', 'logP', 'reference']]
 
 #6. Import modules to split the dataset
 
@@ -263,7 +263,7 @@ realistic_train, realistic_test = split_df_into_train_and_test_sets(realistic)
 
 #9. Select columns and name the datasets
 
-selected_columns = realistic_train[['new SMILES', 'substance_id', 'aggref_index', 'logP', 'reference']]
+selected_columns = realistic_train[['SMILES', 'substance_id', 'aggref_index', 'logP', 'reference']]
 selected_columns.to_csv("AggregatorAdvisor_train.csv", index=False)
-selected_columns = realistic_test[['new SMILES', 'substance_id', 'aggref_index', 'logP', 'reference']]
+selected_columns = realistic_test[['SMILES', 'substance_id', 'aggref_index', 'logP', 'reference']]
 selected_columns.to_csv("AggregatorAdvisor_test.csv", index=False)