numpy>=1.19.0
scipy>=1.5.0
matplotlib>=3.3.0
scikit-learn>=0.24.0
psutil>=5.8.0
# Optional packages for GPU acceleration
# torch>=1.9.0
# cupy-cuda11x>=10.2.0
# RDKit is recommended but optional (install via conda)
# conda install -c conda-forge rdkit
# Open Babel is optional for additional molecule preparation
# conda install -c conda-forge openbabel
