diff --git a/unimol_docking_v2/README.md b/unimol_docking_v2/README.md index 5ca2a1b..3c3db82 100644 --- a/unimol_docking_v2/README.md +++ b/unimol_docking_v2/README.md @@ -14,7 +14,7 @@ Dependencies ------------ - [Uni-Core](https://github.com/dptech-corp/Uni-Core), check its [Installation Documentation](https://github.com/dptech-corp/Uni-Core#installation). - rdkit==2022.9.3, install via `pip install rdkit-pypi==2022.9.3 -i https://pypi.tuna.tsinghua.edu.cn/simple/ --trusted-host pypi.tuna.tsinghua.edu.cn` - - biopandas==0.4.1, install via `pip install biopandas` + - biopandas==0.4.1, install via `pip install biopandas tqdm scikit-learn` Data ---------------------------------- diff --git a/unimol_docking_v2/interface/posebuster_demo.ipynb b/unimol_docking_v2/interface/posebuster_demo.ipynb index e96311c..cadce4a 100644 --- a/unimol_docking_v2/interface/posebuster_demo.ipynb +++ b/unimol_docking_v2/interface/posebuster_demo.ipynb @@ -129,7 +129,7 @@ "source": [ "predict_sdf_dir = f'predict_sdf_posebuster428_grid{add_size}'\n", "\n", - "!python demo.py --mode batch_one2one --batch-size 8 --conf-size 10 --cluster \\\n", + "!python demo.py --mode batch_one2one --batch-size 8 --steric-clash-fix --conf-size 10 --cluster \\\n", " --input-batch-file $input_meta_info_file \\\n", " --output-ligand-dir $predict_sdf_dir \\\n", " --model-dir checkpoint_best.pt"