Improve naming of out_dir in inference

Author: plainerman

datasets/pdbbind.py

@@ -482,7 +482,7 @@ def get_complex(self, par):
         try:
             if ligand is not None:  # This is the case in inference processing
                 rec_model = parse_pdb_from_path(name)
-                name = f'{name}____{ligand_description}'
+                name = f'{os.path.dirname(name)}-{os.path.basename(name)}___{os.path.dirname(ligand_description[0])}-{os.path.basename(ligand_description[0])}'
                 ligs, ligs_center, ligs_predefined_flexible_sidechains = [ligand[0]], [ligand[1]], [ligand[2]]
             else:
                 # rec_model_match is typically the HOLO / PDB structure

inference.py

@@ -243,7 +243,7 @@ def center_to_torch(x, y, z):
 
     try:
         data_list = [copy.deepcopy(orig_complex_graph) for _ in range(N)]
-        write_dir = f'{args.out_dir}/index{idx}_{data_list[0]["name"][0].replace("/", "-")}'
+        write_dir = f'{args.out_dir}/index{idx}___{data_list[0]["name"][0].replace("/", "-")}'
         if os.path.exists(write_dir) and args.skip_existing: continue
 
         randomize_position(data_list, score_model_args.no_torsion, args.no_random, score_model_args.tr_sigma_max,