requirements.txt

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