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numpy>=1.21.4 scipy>=1.7.2 scikit-learn==0.24.2 joblib>=1.1.0 pandas>=1.3.4 openpyxl>=3.0.9 # rdkit-pypi>=2020.09.1.0 xgboost==1.4.2 padelpy>=0.1.11 rdkit # for visualization streamlit-ketcher # for single molecule # py3Dmol==2.0.0.post2 # stmol==0.0.9 git+https://github.com/theochem/B3clf.git |