added configuration file

pdb_processor.py

@@ -84,20 +84,21 @@ def loader_zdock(filepath):
 
 
 if __name__ == '__main__':
-# path = 'C:/Users/beryl/Documents/Computational Science/Kanazawa/Thesis/Dataset/PP'
- path = 'C:/Users/beryl/Documents/Computational Science/Kanazawa/Thesis/Outputs/PC-PC/top_preds'
-
- complex_files = [f for f in os.listdir(path) if os.path.isfile(os.path.join(path, f))]
-
+ import json
+
+ with open('config.json') as json_data_file:
+ conf = json.load(json_data_file)
+ path = conf['root']['PP']
+ y_path = conf['index']['PP']
+
+ complex_files = list_files(path) 
 # test_file = path+'/'+complex_files[2]
-# test_file = path+'/1nez.ent.pdb'
- test_file = path+'/complex.1.pdb'
+ test_file = path+'/1nez.ent.pdb'
+# test_file = path+'/complex.1.pdb'
 
- df_atoms = load_custom_pdb(test_file)
- terminal_idxes = get_chain_terminals(test_file)
- chains = get_sliced_chains(df_atoms, terminal_idxes, zdock=True)
+# df_atoms = load_custom_pdb(test_file)
+# terminal_idxes = get_chain_terminals(test_file)
+# chains = get_sliced_chains(df_atoms, terminal_idxes, zdock=False)
+ chains = loader_pdbbind(test_file)
+ print(chains[0].T)
 
-# new_chain = chains[0].set_index(["residue_name"])
- chains = loader_zdock(test_file)
- print(chains)
-