Update app.py

app.py

@@ -17,42 +17,61 @@ polymer_dict = {
 }
 
 def is_cas_number(text):
+    # 簡單CAS格式正則
     return bool(re.match(r"^\d{2,7}-\d{2}-\d$", text.strip()))
 
 def name_to_smiles_and_type(text):
     text_lower = text.lower().strip()
+    # 1. 檢查是否為聚合物
     if text_lower in polymer_dict:
         smiles, monomer = polymer_dict[text_lower]
-        return smiles, 'polymer', monomer, None
+        return smiles, 'polymer', text_lower, monomer
+    # 2. 判斷是否為CAS No.
     if is_cas_number(text):
         try:
             c = pcp.get_compounds(text, 'rn')
             if c and len(c) > 0:
-                return (getattr(c[0], "isomeric_smiles", None) or 
-                        getattr(c[0], "canonical_smiles", None) or 
-                        getattr(c[0], "smiles", None)), 'small molecule', None, c[0]
+                for attr in ["isomeric_smiles", "canonical_smiles", "smiles"]:
+                    smiles = getattr(c[0], attr, None)
+                    if smiles: return smiles, 'small molecule', text_lower, None
+                inchi = getattr(c[0], "inchi", None)
+                if inchi:
+                    mol = Chem.MolFromInchi(inchi)
+                    if mol:
+                        smiles_from_inchi = Chem.MolToSmiles(mol)
+                        return smiles_from_inchi, 'small molecule', text_lower, None
         except Exception:
             pass
+    # 3. 一般名稱查詢
     try:
         c = pcp.get_compounds(text, 'name')
         if c and len(c) > 0:
-            return (getattr(c[0], "isomeric_smiles", None) or 
-                    getattr(c[0], "canonical_smiles", None) or 
-                    getattr(c[0], "smiles", None)), 'small molecule', None, c[0]
+            for attr in ["isomeric_smiles", "canonical_smiles", "smiles"]:
+                smiles = getattr(c[0], attr, None)
+                if smiles: return smiles, 'small molecule', text_lower, None
+            inchi = getattr(c[0], "inchi", None)
+            if inchi:
+                mol = Chem.MolFromInchi(inchi)
+                if mol:
+                    smiles_from_inchi = Chem.MolToSmiles(mol)
+                    return smiles_from_inchi, 'small molecule', text_lower, None
     except Exception:
         pass
-    return None, None, None, None
+    return None, None, text_lower, None
 
 def query_molecule(text):
     try:
-        smiles, mol_type, monomer_name, compound = name_to_smiles_and_type(text)
-        # 查無
+        smiles, mol_type, orig_name, monomer_name = name_to_smiles_and_type(text)
         if not smiles:
-            return "查無此分子名稱或CAS No.", "", "", "", None
-        # 聚合物
+            return "查無此分子名稱或CAS No.", "", "", None
+
         if mol_type == 'polymer':
             selfies_str = "(不支援聚合物片段 SMILES 轉 SELFIES)"
             msg = f"{smiles}  (聚合物重複單元 SMILES)"
+            monomer_msg = f"對應單體（monomer）名稱：{monomer_name}"
+
+            # 查單體 SMILES 與結構圖
+            monomer_smiles = ""
             img = None
             if monomer_name:
                 try:
@@ -64,10 +83,9 @@ def query_molecule(text):
                             if mol:
                                 img = Draw.MolToImage(mol, size=(300,200))
                 except Exception:
-                    pass
-            # **一定 return 5 個欄位**
-            return msg, "（聚合物：無標準 InChI）", selfies_str, "", img
-        # 小分子
+                    monomer_smiles = "(查無單體 SMILES)"
+            extra_msg = f"{monomer_msg}\n單體 SMILES: {monomer_smiles if monomer_smiles else '(查無)'}"
+            return f"{msg}\n\n{extra_msg}", "（聚合物：無標準 InChI）", selfies_str, img
         else:
             try:
                 inchi = Chem.MolToInchi(Chem.MolFromSmiles(smiles))
@@ -82,12 +100,9 @@ def query_molecule(text):
                 img = Draw.MolToImage(mol, size=(300,200)) if mol else None
             except Exception:
                 img = None
-            mw = getattr(compound, "molecular_weight", "")
-            mw = f"{mw:.3f}" if mw else ""
-            # **一定 return 5 個欄位**
-            return smiles, inchi, selfies_str, mw, img
+            return smiles, inchi, selfies_str, img
     except Exception as e:
-        return f"系統錯誤: {e}", "錯誤", "錯誤", "", None
+        return f"系統錯誤: {e}", "錯誤", "錯誤", None
 
 iface = gr.Interface(
     fn=query_molecule,
@@ -96,11 +111,13 @@ iface = gr.Interface(
         gr.Textbox(label="SMILES（或聚合物重複單元）"),
         gr.Textbox(label="InChI"),
         gr.Textbox(label="SELFIES"),
-        gr.Textbox(label="分子量"),
         gr.Image(type="pil", label="結構圖或單體結構圖"),
     ],
-    title="分子／聚合物／CAS號查詢互動展示",
-    description="查詢英文分子名、聚合物名、CAS No.，顯示 SMILES/SELFIES/分子量及結構圖。"
+    title="分子／聚合物名稱/CAS號查詢互動展示",
+    description=(
+        "輸入有機分子名稱、聚合物名稱，或 CAS No.，可顯示單體或聚合物重複單元 SMILES/SELFIES。\n"
+        "聚合物僅顯示重複單元（不支援 SELFIES），自動顯示單體資訊。"
+    )
 )
 
 iface.launch()