Update preprocessing scripts/Firefly Luciferase Interference_ preprocessing script.py

preprocessing scripts/Firefly Luciferase Interference_ preprocessing script.py

@@ -82,21 +82,21 @@ df['X_3'] = df['SMILES_3'].apply(process_smiles)
 
 # 5. Rename the columns
 
-df.rename(columns={'X_1' : 'newSMILES_1', 'X_2' : 'newSMILES_2', 'X_3' : 'newSMILES_3'}, inplace = True)
+df.rename(columns={'X_1' : 'SMILES_1', 'X_2' : 'SMILES_2', 'X_3' : 'SMILES_3'}, inplace = True)
 
 # 6. Create a file with sanitized SMILES
 
 df[['REGID_1',
  'REGID_2',
  'REGID_3',
- 'newSMILES_1',
- 'newSMILES_2',
- 'newSMILES_3',
+ 'SMILES_1',
+ 'SMILES_2',
+ 'SMILES_3',
  'log_AC50_M',
  'Efficacy',
  'CC-v2',
  'Outcome',
  'InChIKey',
  'ID',
- 'ROMol']].to_csv('Firefly Luciferase_sanitized.csv', index = False)
+ 'ROMol']].to_csv('Firefly Luciferase Interference.csv', index = False)