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maomlab
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IUPAC_pKa

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Tabular Regression

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haneulpark commited on Feb 7

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a16d0d2

·

verified ·

1 Parent(s): d38d757

Update IUPAC_pKa_preprocessing.py

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IUPAC_pKa_preprocessing.py +1 -1

IUPAC_pKa_preprocessing.py CHANGED Viewed

@@ -255,7 +255,7 @@ realistic = realistic_split(formatted_df.copy(), smiles_index, 0.75, split_for_e
 realistic_train, realistic_test = split_df_into_train_and_test_sets(realistic)
-#8. Test and train datasets have been made
 realistic_train.to_csv("IUPAC_pKa_train.csv", index=False)
 realistic_test.to_csv("IUPAC_pKa_test.csv", index=False)

 realistic_train, realistic_test = split_df_into_train_and_test_sets(realistic)
+# 7. Test and train datasets have been made
 realistic_train.to_csv("IUPAC_pKa_train.csv", index=False)
 realistic_test.to_csv("IUPAC_pKa_test.csv", index=False)