nthreads=20  # Num of threads
predict_file="./infer_results/infer_pose_myloss_240000_new/save_pose_myloss_bernolli_240000_new_test.out.pkl"  # Your inference file dir
reference_file="./data/protein_ligand_binding_pose_prediction/test.lmdb"  # Your reference file dir
output_path="./save/binding_pose_metrics_myloss_bernolli"  # Docking results path

CUDA_VISIBLE_DEVICES=0 python ./unimol/utils/docking.py --nthreads $nthreads --predict-file $predict_file --reference-file $reference_file --output-path $output_path