Update app.py

app.py

@@ -1,31 +1,31 @@
 import gradio as gr
-from fastapi import FastAPI
-from starlette.staticfiles import StaticFiles
-import uvicorn
-import logging
-from pydantic import BaseModel
 import pandas as pd
 import time
 
-logging.basicConfig(level=logging.DEBUG, format='%(asctime)s - %(levelname)s - %(message)s')
-logger = logging.getLogger(__name__)
-
-class SmilesData(BaseModel):
-    smiles: str
+# --- 模拟后端功能 (来自第二个版本) ---
+def smiles_to_structure(smiles):
+    """Dummy function"""
+    time.sleep(1)
+    return f"Structure Generated from: {smiles}"
 
-app = FastAPI()
+def fragment_molecule(smiles):
+    """Dummy function"""
+    time.sleep(2)
+    return "Fragment1", "Fragment2", "1-2"
 
-# 将 ketcher 目录挂载为静态资源，确保 ketcher/index.html 存在
-app.mount("/ketcher", StaticFiles(directory="ketcher"), name="ketcher")
+def generate_analogs(main_cls, minor_cls, number, delta_value):
+    """Dummy function"""
+    time.sleep(3)
+    return [
+        {"SMILE": "c1cccc1", "MolWt": 100, "TPSA": 20, "SLogP": 1, "SA": 30, "QED": 0.8},
+        {"SMILE": "c1ccccc1", "MolWt": 105, "TPSA": 25, "SLogP": 1.2, "SA": 32, "QED": 0.9},
+    ]
 
-# 接收前端发送的SMILES数据的接口
-@app.post("/update_smiles")
-async def update_smiles(data: SmilesData):
-    logger.info(f"Received SMILES from front-end: {data.smiles}")
-    print(f"[PRINT-Backend] Received SMILES from front-end: {data.smiles}")
-    return {"status": "ok", "received_smiles": data.smiles}
+def update_output_table(data):
+    df = pd.DataFrame(data)
+    return df
 
-# 前端嵌入的HTML和脚本
+# --- Gradio 界面 ---
 KETCHER_HTML = r'''
 <iframe id="ifKetcher" src="/ketcher/index.html" width="100%" height="600px" style="border: 1px solid #ccc;"></iframe>
 
@@ -49,7 +49,6 @@ function updateGradioInput(smiles) {
     const input = findSmilesInput();
     if (input && input.value !== smiles) {
         input.value = smiles;
-        // 手动触发input事件让 Gradio 更新状态
         input.dispatchEvent(new Event('input', { bubbles: true }));
         console.log("[Front-end] Updated Gradio input with SMILES:", smiles);
     }
@@ -63,19 +62,6 @@ async function handleKetcherChange() {
         if (smiles !== lastSmiles) {
             lastSmiles = smiles;
             updateGradioInput(smiles);
-
-            // 将SMILES发送给后端 (可以保留，但可能不是核心需求)
-            console.log("[Front-end] Sending SMILES to backend...");
-            fetch('/update_smiles', {
-                method: 'POST',
-                headers: {'Content-Type': 'application/json'},
-                body: JSON.stringify({smiles: smiles})
-            })
-            .then(res => res.json())
-            .then(data => {
-                console.log("[Front-end] Backend response:", data);
-            })
-            .catch(err => console.error("[Front-end] Error sending SMILES to backend:", err));
         }
     } catch (err) {
         console.error("[Front-end] Error getting SMILES from Ketcher:", err);
@@ -101,24 +87,16 @@ function initKetcher() {
     ketcher = ketcherWindow.ketcher;
     console.log("[Front-end] Ketcher instance acquired:", ketcher);
 
-    // 设置初始分子
     ketcher.setMolecule('C').then(() => {
         console.log("[Front-end] Initial molecule set to 'C'.");
     });
 
     const editor = ketcher.editor;
-    console.log("[Front-end] Editor object:", editor);
-
-    // 尝试绑定变化事件
-    let eventBound = false;
     if (editor && typeof editor.subscribe === 'function') {
         console.log("[Front-end] Using editor.subscribe('change', ...)");
         editor.subscribe('change', handleKetcherChange);
-        eventBound = true;
-    }
-
-    if (!eventBound) {
-        console.error("[Front-end] No suitable event binding found. Check Ketcher version and event API.");
+    } else {
+        console.error("[Front-end] No suitable event binding found.");
     }
 }
 
@@ -129,30 +107,6 @@ document.getElementById('ifKetcher').addEventListener('load', () => {
 </script>
 '''
 
-# --- 模拟后端功能 (来自第二个版本) ---
-def smiles_to_structure(smiles):
-    """Dummy function"""
-    time.sleep(1)
-    return f"Structure Generated from: {smiles}"
-
-def fragment_molecule(smiles):
-    """Dummy function"""
-    time.sleep(2)
-    return "Fragment1", "Fragment2", "1-2"
-
-def generate_analogs(main_cls, minor_cls, number, delta_value):
-    """Dummy function"""
-    time.sleep(3)
-    return [
-        {"SMILE": "c1cccc1", "MolWt": 100, "TPSA": 20, "SLogP": 1, "SA": 30, "QED": 0.8},
-        {"SMILE": "c1ccccc1", "MolWt": 105, "TPSA": 25, "SLogP": 1.2, "SA": 32, "QED": 0.9},
-    ]
-
-def update_output_table(data):
-    df = pd.DataFrame(data)
-    return df
-
-# --- Gradio 界面 ---
 def create_combined_interface():
     with gr.Blocks() as demo:
         gr.Markdown("# Fragment Optimization Tools with Ketcher")
@@ -171,10 +125,7 @@ def create_combined_interface():
                         elem_id="combined_smiles_input"
                     )
                     with gr.Row():
-                        # 可以保留一个按钮来触发某些操作，例如手动同步
                         get_ketcher_smiles_btn = gr.Button("Get SMILES from Ketcher")
-                        # 示例：将当前输入框的 SMILES 设置到 Ketcher (需要额外的前端 JavaScript)
-                        # set_ketcher_smiles_btn = gr.Button("Set SMILES to Ketcher")
                         fragment_btn = gr.Button("Fragmentize Molecule")
 
                 with gr.Group():
@@ -204,7 +155,6 @@ def create_combined_interface():
             download_selected_btn = gr.Button("Download Selected")
 
         # --- 事件处理 ---
-        # 当点击按钮时，手动从 Ketcher 获取 SMILES 并更新输入框
         get_ketcher_smiles_btn.click(
             fn=None,
             inputs=None,
@@ -222,12 +172,8 @@ def create_combined_interface():
                                   inputs=[main_cls_dropdown, minor_cls_dropdown, number_input, delta_value_slider],
                                   outputs=output_table)
 
-        # TODO: 添加下载功能的回调
-
     return demo
 
-combined_demo = create_combined_interface()
-app = gr.mount_gradio_app(app, combined_demo, path="/")
-
-if __name__ == "__main__":
-    uvicorn.run(app, host="127.0.0.1", port=7860)
+# 创建 Gradio 界面并启动
+demo = create_combined_interface()
+demo.launch()