feat: add pose analysis file

unidock/example/index.py

@@ -0,0 +1,23 @@
+import glob
+import os
+from pathlib import Path
+def find_sdf_files_recursively(folder_path):
+    # 将字符串路径转换为Path对象
+    folder_path = Path(folder_path)
+
+    # 使用rglob查找所有以.sdf结尾的文件
+    sdf_files = list(folder_path.rglob('*.sdf'))
+
+    # 将Path对象列表转换为字符串路径列表
+    sdf_files_str = [str(file) for file in sdf_files]
+
+    return sdf_files_str
+
+# 假设我们要搜索的文件夹路径为'/path/to/your/folder'
+folder_path = '/home/yxyy/Documents/code/Uni-Dock/unidock/example/screening_test/astex'
+
+# 调用函数并打印结果
+sdf_files = find_sdf_files_recursively(folder_path)
+print(sdf_files)
+for sdf in sdf_files:
+    print(sdf)

unidock/example/screening_test/run_analysis.py

@@ -0,0 +1,55 @@
+import csv
+import subprocess
+import glob
+import os
+from pathlib import Path
+def find_sdf_files_recursively(folder_path):
+    # 将字符串路径转换为Path对象
+    folder_path = Path(folder_path)
+
+    # 使用rglob查找所有以.sdf结尾的文件
+    sdf_files = list(folder_path.rglob('*.sdf'))
+
+    # 将Path对象列表转换为字符串路径列表
+    sdf_files_str = [str(file) for file in sdf_files]
+
+    return sdf_files_str
+
+# 假设我们要搜索的文件夹路径为'/path/to/your/folder'
+folder_path = '/home/yxyy/Documents/code/Uni-Dock/unidock/example/screening_test/astex'
+
+# 调用函数并打印结果
+sdf_files = find_sdf_files_recursively(folder_path)
+sdf_files.sort()
+for sdf in sdf_files:
+    print(sdf)
+def build_commands_from_csv(csv_file):
+    commands = []
+    with open(csv_file, newline='') as csvfile:
+        reader = csv.DictReader(csvfile)
+        i=0
+        file_path = "/home/yxyy/Documents/code/Uni-Dock/unidock/example/screening_test/def_ligands.txt"
+
+        for row in reader:
+            with open(file_path, "w") as file:
+                file.write(sdf_files[i])
+            pdb_id = row['PDB_ID']
+            x = row['X']
+            y = row['Y']
+            z = row['Z']
+            command = f"../../build/unidock  --receptor ./receptor_grids/{pdb_id}/unidock/receptor_grids/protein_conf_0/protein.pdbqt --ligand_index def_ligands.txt --center_x {x} --center_y {y} --center_z {z} --size_x 27 --size_y 27 --size_z 27 --dir ./result/def --exhaustiveness 1024 --max_step 1 --num_modes 1024 --scoring vina --refine_step 5 --seed 5 --verbosity 1"
+            commands.append(command)
+            try:
+                # 使用shell=True来执行字符串形式的命令
+                subprocess.run(command, shell=True, check=True)
+                print(f"命令执行成功: {command}")
+            except subprocess.CalledProcessError as e:
+                print(f"命令执行失败: {command}\n错误信息: {e}")
+            i+=1
+    return commands
+
+# 调用函数并打印结果
+csv_file = '/home/yxyy/Documents/code/Uni-Dock/unidock/example/screening_test/astex/pdb_center.csv'
+commands = build_commands_from_csv(csv_file)
+# for command in commands:
+#     print(command)