deepmodeling / deepmodeling/Uni-Mol

docking.py error

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Description

I wish to perform a docking simulation involving a single ligand and a single protein. And then use this code in 'https://github.com/deepmodeling/Uni-Mol/tree/main/unimol'

`nthreads=20 # Num of threads
predict_file="./infer_pose/save_pose_test.out.pkl" # Your inference file dir
reference_file="./protein_ligand_binding_pose_prediction/test.lmdb" # Your reference file dir
output_path="./protein_ligand_binding_pose_prediction" # Docking results path
python ./unimol/utils/docking.py --nthreads $nthreads --predict-file $predict_file --reference-file $reference_file --output-path $output_path`

However, I only obtained this error or result.

![图片](https://github.com/user-attachments/assets/18078c75-d541-45fa-9c5a-06a2ec85c4ad)

So, what steps should I take to ensure a successful complementary docking between the ligand and the protein?

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