Make DiffDock skip_existing logic even more robust

BioinfoMachineLearning · May 26, 2024 · 5f069e7 · 5f069e7
1 parent 7fbbc4b
commit 5f069e7
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/forks/DiffDock/inference.py b/forks/DiffDock/inference.py
@@ -202,7 +202,7 @@ def filename_sort_key(filepath):
     complex_name_list, protein_path_list, protein_sequence_list, ligand_description_list = [], [], [], []
     for i in range(len(ligand_description_group["ligand_descriptions"])):
         name = ligand_description_group["complex_names"][i].split("_")[0]
-        if args.skip_existing and name is not None and os.path.exists(f'{args.out_dir}/{name}/rank1.sdf'):
+        if args.skip_existing and name is not None and len(glob.glob(f'{args.out_dir}/{name}/rank1*.sdf')):
             print(f"HAPPENING | Skipping inference for {name} as it already has output files.")
             continue
         complex_name_list.append(ligand_description_group["complex_names"][i])