mendeleev>=0.14
psutil
ase>=3.22.0
numpy>=1.19.5
scipy>=1.6.0
matplotlib>=3.3.4
rdkit>=2023.3.1
openbabel-wheel>=3.1.0
python-docx>=0.8.11
pymol-open-source>=3.0.0

[dev]
pytest>=6.0
pytest-cov
black
flake8
ruff
