add target select

app.py

@@ -159,6 +159,7 @@ def multi_uniprot(uniprot_id, pdb_num):
 
 def multi_zip(zip_file, seq_input,
               multi_cutoff, identity_threshold,
+              target_entity_keys=None,
               cnt_by_file=True):
     # 1. 解压 ZIP 文件到临时文件夹
     if zip_file is None:
@@ -185,6 +186,7 @@ def multi_zip(zip_file, seq_input,
             seq_fixed,
             cutoff=multi_cutoff,
             match_ratio=identity_threshold / 100,
+            target_entity_keys=target_entity_keys,
             cnt_by_file=cnt_by_file
         )
         svg_html = logo_plot(seq_fixed, result)
@@ -250,6 +252,13 @@ with gr.Blocks() as demo:
                     )
                 
             with gr.Group():
+                mult_target_selector = gr.Dropdown(
+                    value=['Ligand'],
+                    choices=['Ligand', 'Protein', 'DNA', 'RNA', 'Ion'],
+                    label="选择互作对象类型（可多选）",
+                    multiselect=True,
+                    interactive=True,
+                )
                 with gr.Row():
                     multi_cutoff_slider = gr.Slider(1, 10, value=3.5, step=0.5, label="Cutoff 距离 (Å)", interactive=True, scale=3)
                     cnt_checkbox = gr.Checkbox(label="Yes", info="单文件内不重复统计位点", value=True, interactive=True)
@@ -295,7 +304,7 @@ with gr.Blocks() as demo:
     # 多结构分析
     multi_run_btn.click(
         fn=multi_zip,
-        inputs=[zip_input, seq_input, multi_cutoff_slider, identity_threshold, cnt_checkbox],
+        inputs=[zip_input, seq_input, multi_cutoff_slider, identity_threshold, mult_target_selector, cnt_checkbox],
         outputs=[multi_logo, multi_result_cache]
     )
     uniprot_btn.click(

multiana.py

@@ -148,7 +148,7 @@ def analyze_group(
         # 4. 筛选实体
         all_keys = set(summary.keys())
         all_keys.discard(prot_key)
-        if target_entity_keys:
+        if target_entity_keys is not None:
             target_entity_keys_canonical = [f'({k.lower()})' for k in target_entity_keys]
             keys_to_analyze = []
             for k in all_keys:
@@ -157,7 +157,8 @@ def analyze_group(
         else:
             keys_to_analyze = list(all_keys)
         file_residues = set()  
-        # 5. 提取接触
+        # 5. 提取接触 
+        # TODO: 似乎可以不用循环
         for key in keys_to_analyze:
             contacts = extract_contact_residues(
                 summary,