Upload aggregate_binding_site_informations.py

aggregate_binding_site_informations.py

@@ -0,0 +1,47 @@
+#!/usr/bin/env python3
+'''Aggregate the binding site informations into a single json file.
+'''
+
+import os
+import json
+
+
+def aggregate_binding_site_informations(file):
+    
+    filename=file.name.split('/')[-1][0:4]#pdb文件名
+
+
+    input_path = './output/out_binding_site/{0}'.format(filename)
+    output_file = './output/binding_site_database_summary_1.json'
+    aggregated_binding_sites = []
+
+    for d1 in os.listdir(input_path):
+        
+        for bf in os.listdir(os.path.join(input_path, d1)):  
+
+            if bf.endswith('.json'):
+                
+                info_file = os.path.join(input_path, d1, bf)
+                bs_id = bf.split('.')[0].split('_')[-1]
+                
+                pdb_file = os.path.join(input_path, d1, 'binding_site_{0}.pdb.gz'.format(bs_id))
+                ligand_params_file = os.path.join(input_path, d1, 'ligand_{0}.params'.format(bs_id)) 
+
+                if not os.path.exists(ligand_params_file):
+                    ligand_params_file = 'TRUE' 
+
+                with open(info_file, 'r') as f:
+                    b_info = json.load(f)
+
+                aggregated_binding_sites.append({'info_file': info_file,
+                    'pdb_file' : pdb_file,
+                    'ligand_params_file' : ligand_params_file,
+                    'binding_site_info':b_info})
+                   
+    
+
+    with open(output_file, 'w') as f:
+        json.dump(aggregated_binding_sites, f, indent='  ')
+    return
+
+