Clean up inference script builder for Vina

configs/scripts/build_inference_script.yaml

@@ -5,7 +5,7 @@ dataset: astex_diverse # the dataset to use - NOTE: must be one of (`posebusters
 repeat_index: 1 # the repeat index which was used for inference
 cuda_device_index: 0 # the CUDA device index to use for inference (for all methods except AutoDock-Vina)
 output_script_dir: ${oc.env:PROJECT_ROOT}/scripts/inference # the directory in which to save the output script
-export_hpc_headers: false # whether to insert HPC headers into the output script
+export_hpc_headers: false # whether to insert high-performance computing (by default, SLURM) headers into the output script
 # sweep arguments:
 sweep: false # whether to build all combinations of method-dataset run scripts
 methods_to_sweep: [

scripts/build_inference_script.py

@@ -252,9 +252,13 @@ def build_inference_script(
         return
 
     os.makedirs(output_script_dir, exist_ok=True)
+    vina_binding_site_method_suffix = (
+        f"_{vina_binding_site_method}" if method in ["vina", "ensemble"] else ""
+    )
+    hpc_suffix = "_hpc" if export_hpc_headers else ""
     output_script = os.path.join(
         output_script_dir,
-        f"{method}_{dataset}{'_hpc' if export_hpc_headers else ''}_inference_{repeat_index}.sh",
+        f"{method}{vina_binding_site_method_suffix}_{dataset}{hpc_suffix}_inference_{repeat_index}.sh",
     )
 
     # Build script in sections