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maomlab
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AggregatorAdvisor

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medicinal chemistry

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haneulpark commited on Jun 24

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26b5a5e

•

1 Parent(s): 1282fb7

Update Preprocessing Script.py

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Preprocessing Script.py +1 -1

Preprocessing Script.py CHANGED Viewed

@@ -62,7 +62,7 @@ for substance_id, alert in problems:
 #5. Select columns and rename the dataset
 AA.rename(columns={'X': 'new SMILES'}, inplace=True)
-AA[['new SMILES', 'substance_id', 'aggref_index', 'logP']].to_csv('AggregatorAdvisor.csv', index=False)
 #6. Import modules to split the dataset

 #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']]
 #6. Import modules to split the dataset