Update src/streamlit_app.py

src/streamlit_app.py

@@ -499,6 +499,20 @@ Plain text only — no code fences. Markdown link syntax (`[text](url)`) is allo
 #     return rsp.choices[0].message.content.strip()
 
 
+def gpt_fix_smiles(bad_smiles, client):
+    prompt = f"""
+The following is an invalid or broken SMILES or SMARTS string: '{bad_smiles}'
+Please correct it if possible. Only return a valid SMILES/SMARTS string, or say 'INVALID' if impossible.
+"""
+    rsp = client.chat.completions.create(
+        model="gpt-4o",
+        messages=[{"role": "user", "content": prompt}],
+        temperature=0.0,
+        max_tokens=30,
+        n=1,
+    )
+    answer = rsp.choices[0].message.content.strip()
+    return answer if answer.upper() != 'INVALID' else None
 
 
 
@@ -1029,7 +1043,19 @@ if st.session_state.do_visualize:
                 if mol_img is not None:
                     st.image(mol_img, caption=f"{smiles_col}: {sel}")
                 else:
-                    st.warning("Could not parse structure for visualization.")
+                    st.warning("❌ Could not parse structure. Trying to auto-fix…")
+                    # ⬇️ 自动尝试用 GPT 修复
+                    fixed = gpt_fix_smiles(sel, openai_client)
+                    if fixed and fixed != sel:
+                        st.info(f"🔄 Auto-corrected: {fixed}")
+                        fixed_img = get_mol_img(fixed)
+                        if fixed_img is not None:
+                            st.image(fixed_img, caption=f"Auto-fixed: {fixed}")
+                        else:
+                            st.warning("Still could not parse after fixing.")
+                    else:
+                        st.warning("Unable to auto-correct structure.")
+
 
             # 2. 官能团/片段/名称分布柱状图
             count_col = None