Notebook cmd missing arg (#264)

notebook cmd missing arg
deepmodeling · Aug 28, 2024 · 08345e5 · 08345e5
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diff --git 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
@@ -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"