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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 | |