--- a
+++ b/retrieval.sh
@@ -0,0 +1,18 @@
+results_path="./test"  # replace to your results path
+batch_size=8
+weight_path="checkpoint_best.pt"
+MOL_PATH="mols.lmdb" # path to the molecule file
+POCKET_PATH="pocket.lmdb" # path to the pocket file
+EMB_DIR="./data/emb" # path to the cached mol embedding file
+
+CUDA_VISIBLE_DEVICES="1" python ./unimol/retrieval.py --user-dir ./unimol $data_path "./data" --valid-subset test \
+       --results-path $results_path \
+       --num-workers 8 --ddp-backend=c10d --batch-size $batch_size \
+       --task drugclip --loss in_batch_softmax --arch drugclip  \
+       --max-pocket-atoms 256 \
+       --fp16 --fp16-init-scale 4 --fp16-scale-window 256  --seed 1 \
+       --path $weight_path \
+       --log-interval 100 --log-format simple \
+       --mol-path $MOL_PATH \
+       --pocket-path $POCKET_PATH \
+       --emb-dir $EMB_DIR \
\ No newline at end of file