Update app.py

app.py

@@ -182,14 +182,20 @@ def pdb_structure(Structure_index):
     created_folders = []
     SurfacePoitCloud_all = []
     for index in Structure_index:
-        structure_folder = join(temp_path, str(index)+".pdb")
-        created_folders.append(structure_folder)
-        pdb_file = join(pdb_path, f"{index}.pdb")
-        if os.path.exists(pdb_file):
-            shutil.copy2(pdb_file, structure_folder)
-        else:
-            print(f"PDB file not found for structure {index}")
-        coords, atname, pdbname, pdb_num = utils.parsePDB(structure_folder)
+        # structure_folder = join(temp_path, str(index)+".pdb")
+        # created_folders.append(structure_folder)
+        # pdb_file = join(pdb_path, f"{index}.pdb")
+        # if os.path.exists(pdb_file):
+        #     shutil.copy2(pdb_file, structure_folder)
+        # else:
+        #     print(f"PDB file not found for structure {index}")
+        print("=================================Structure prediction========================")
+        for i in tqdm(range(0, len(test_sequences))):
+            command = ["curl", "-X", "POST", "-k", "--data", f"{test_sequences[i]}", "https://api.esmatlas.com/foldSequence/v1/pdb/"]
+            result = subprocess.run(command, capture_output=True, text=True)
+            # with open(os.path.join(pdb_path, f'{test_Structure_index[i]}.pdb'), 'w') as file:
+            #     file.write(result.stdout)
+        coords, atname, pdbname, pdb_num = utils.parsePDB(result.stdout)
         atoms_channel = utils.atomlistToChannels(atname)
         radius = utils.atomlistToRadius(atname)
         PointCloudSurfaceObject = VolumeMaker.PointCloudSurface(device=device)
@@ -212,12 +218,12 @@ def ACE(file):
 
     
     test_dict = {"text":test_sequences, 'structure':test_Structure_index}
-    print("=================================Structure prediction========================")
-    for i in tqdm(range(0, len(test_sequences))):
-        command = ["curl", "-X", "POST", "-k", "--data", f"{test_sequences[i]}", "https://api.esmatlas.com/foldSequence/v1/pdb/"]
-        result = subprocess.run(command, capture_output=True, text=True)
-        with open(os.path.join(pdb_path, f'{test_Structure_index[i]}.pdb'), 'w') as file:
-            file.write(result.stdout)
+    # print("=================================Structure prediction========================")
+    # for i in tqdm(range(0, len(test_sequences))):
+    #     command = ["curl", "-X", "POST", "-k", "--data", f"{test_sequences[i]}", "https://api.esmatlas.com/foldSequence/v1/pdb/"]
+    #     result = subprocess.run(command, capture_output=True, text=True)
+    #     with open(os.path.join(pdb_path, f'{test_Structure_index[i]}.pdb'), 'w') as file:
+    #         file.write(result.stdout)
     test_data=MyDataset(test_dict)
     test_dataloader=DataLoader(test_data,batch_size=batch_size,collate_fn=collate_fn,shuffle=False)