data_path="./data/protein_ligand_binding_pose_prediction"  # replace to your data path
results_path="./infer_results/infer_pose_myloss_240000_new"  # replace to your results path
#weight_path="./save/save_pose_myloss_bernolli_240000_new/checkpoint_best.pt"
weight_path="./weights/binding_pose_220908.pt"
batch_size=8
dist_threshold=8.0
recycling=3

CUDA_VISIBLE_DEVICES=0 python ./unimol/infer_bindpocket.py --user-dir ./unimol $data_path --valid-subset test \
       --results-path $results_path \
       --num-workers 8 --ddp-backend=c10d --batch-size $batch_size \
       --task docking_pose --loss docking_pose --arch docking_pose \
       --path $weight_path \
       --fp16 --fp16-init-scale 4 --fp16-scale-window 256 \
       --dist-threshold $dist_threshold --recycling $recycling \
       --log-interval 50 --log-format simple