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my_metric

Runtime error

saicharan2804 commited on Feb 22

Commit

79122b2

•

1 Parent(s): b9b28fe

Code change

Files changed (2) hide show

my_metric.py CHANGED Viewed

@@ -106,7 +106,7 @@ class my_metric(evaluate.Metric):
         # MPO = {key: sum(values)/len(values) for key, values in MPO.items()}
         oracle_list = [
-        'QED', 'SA', 'MPO', '3pbl_docking', 'GSK3B', 'JNK3',
         'DRD2', 'LogP', 'Rediscovery', 'Similarity',
         'Median', 'Isomers', 'Valsartan_SMARTS', 'Hop'
         ]

         # MPO = {key: sum(values)/len(values) for key, values in MPO.items()}
         oracle_list = [
+        'QED', 'SA', 'MPO', 'GSK3B', 'JNK3',
         'DRD2', 'LogP', 'Rediscovery', 'Similarity',
         'Median', 'Isomers', 'Valsartan_SMARTS', 'Hop'
         ]

requirements.txt CHANGED Viewed

@@ -3,5 +3,4 @@ evaluate
 rdkit
 pandas==1.5.3
 gradio==3.43.1
-PyTDC
-pyscreener

 rdkit
 pandas==1.5.3
 gradio==3.43.1
+PyTDC