Update main.py

main.py

@@ -52,11 +52,16 @@ def calculate_descriptors(smiles):
     if mol is None:
         return None
     
-    molwt = Descriptors.MolWt(mol)
-    tpsa = Descriptors.TPSA(mol)
-    slogp = Descriptors.MolLogP(mol)
-    sa = sascorer.calculateScore(mol) 
-    qed = QED.qed(mol)
+    # molwt = Descriptors.MolWt(mol)
+    # tpsa = Descriptors.TPSA(mol)
+    # slogp = Descriptors.MolLogP(mol)
+    # sa = sascorer.calculateScore(mol) 
+    # qed = QED.qed(mol)
+    molwt = round(Descriptors.MolWt(mol), 1)  # 保留 1 位小数
+    tpsa = round(Descriptors.TPSA(mol), 1)
+    slogp = round(Descriptors.MolLogP(mol), 1)
+    sa = round(sascorer.calculateScore(mol), 1)
+    qed = round(QED.qed(mol), 1)
 
     # 检查除法前是否为 0
     if tpsa == 0: