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f555e1d | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 | results_path="./test" # replace to your results path
batch_size=8
weight_path="ckpt/savedirrandom_zinc/checkpoint_best_seed-1.pt"
SAVE_DIR="./motivation_analysis_1/sampled_subset/" # path to the cached mol embedding file
CUDA_VISIBLE_DEVICES="0" python ./unimol/encode_ligand_atom.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 \
--save-dir $SAVE_DIR \ |