Update app.py

app.py

@@ -18,6 +18,7 @@ from rdkit import Chem
 from rdkit.Chem import Draw
 from rdkit.Chem import AllChem
 from io import BytesIO
+import traceback
 
 # 配置日志
 logging.basicConfig(level=logging.INFO, format='%(asctime)s - %(name)s - %(levelname)s - %(message)s')
@@ -110,7 +111,7 @@ def load_models():
                     import torch.serialization
                     
                     # 添加安全全局变量
-                    torch.serialization.add_safe_globals([getattr(np._core.multiarray, 'scalar')])  # 修复警告
+                    torch.serialization.add_safe_globals([getattr(np, '_core', np).multiarray.scalar])
                     state = torch.load(pth_path, map_location=device, weights_only=True)
                     logger.info("使用 weights_only=True 和安全全局变量成功加载模型")
                 except:
@@ -287,7 +288,14 @@ with gr.Blocks(title="CrystalGAT") as demo:
     with gr.Tab("绘制分子"):
         gr.Markdown("### 绘制分子结构")
         gr.Markdown("使用下方的绘图工具绘制分子结构，然后点击预测按钮")
-        drawing_input = gr.MoleculeEditor(label="绘制分子结构")
+        
+        # 使用兼容的绘图组件
+        drawing_input = gr.Sketchpad(
+            label="绘制分子结构",
+            type="mol",
+            height=300,
+            # 移除不支持的参数
+        )
         drawing_display = gr.Image(label="分子结构预览", interactive=False)
         drawing_output = gr.Text(label="生成的SMILES")
         submit_btn2 = gr.Button("预测", variant="primary")
@@ -331,4 +339,5 @@ if __name__ == "__main__":
         demo.launch(server_name="0.0.0.0", server_port=7860)
     except Exception as e:
         logger.error(f"启动Gradio应用失败: {str(e)}")
+        logger.error(traceback.format_exc())
         raise