requirements.txt

numpy==1.24.4
scipy==1.10.1
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