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setuptools==59.8.0 numpy==1.24.4 scipy==1.10.1 scikit-learn==0.24.2 # git+https://github.com/scikit-learn/scikit-learn@0.24.2 joblib==1.3.2 pandas==2.0.3 openpyxl==3.1.2 xgboost==1.4.2 padelpy>=0.1.11 rdkit==2023.03.3 # streamlit-extra==0.3.4 git+https://github.com/arnaudmiribel/streamlit-extras@v0.3.4 # for visualization streamlit-ketcher # for single molecule # py3Dmol==2.0.0.post2 # stmol==0.0.9 git+https://github.com/theochem/B3clf.git |