Add batch experiment runner script

Author: amorehead

.gitignore

@@ -189,3 +189,4 @@ configs/local/default.yaml
 /forks/RoseTTAFold-All-Atom/psipred/
 /forks/TULIP/outputs/
 /forks/Vina/ADFR/
+scripts/inference/

configs/scripts/build_inference_script.yaml

@@ -0,0 +1,9 @@
+method: diffdock # the method for which to score predictions - NOTE: must be one of (`diffdock`, `fabind`, `dynamicbind`, `neuralplexer`, `rfaa`, `vina`, `ensemble`)
+vina_binding_site_method: diffdock # the method to use for Vina binding site prediction - NOTE: must be one of (`diffdock`, `fabind`, `dynamicbind`, `neuralplexer`, `rfaa`, `p2rank`)
+dataset: astex_diverse # the dataset to use - NOTE: must be one of (`posebusters_benchmark`, `astex_diverse`, `dockgen`, `casp15`)
+repeat_index: 1 # the repeat index which was used for inference
+num_repeats: 3 # the number of repeats to be used when building all combinations of scripts
+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
+build_all_scripts: false # whether to build all combinations of scripts