Update Preprocessing Script.py

Preprocessing Script.py

@@ -347,12 +347,14 @@ def split_df_into_train_and_test_sets(df):
     test = df[df['group'] == 'testing']
     return train, test
 
+# 8. Test and train datasets have been made
+
 HematoxLong2023=pd.read_csv("Long2023.csv")
 smiles_index = 0  # Because smiles is in the first column
 realistic = realistic_split(HematoxLong2023.copy(), smiles_index, 0.75, split_for_exact_frac=True, cluster_method="Auto")
 realistic_train, realistic_test = split_df_into_train_and_test_sets(realistic)
 
-#8. Test and train datasets have been made
+#9. Select columns and name the datasets
 
 selected_columns = realistic_train[['new SMILES', 'Label']]
 selected_columns.to_csv("HematoxLong2023_train.csv", index=False)