mendeleev<1.0,>=0.14
psutil
ase>=3.22.0
numpy<2,>=1.26
scipy>=1.6.0
matplotlib>=3.3.4
rdkit>=2023.3.1
stk
openbabel-wheel>=3.1.0
ipywidgets>=8.0
py3Dmol>=2.0.4
python-docx>=0.8.11
pymol-open-source
voila>=0.5
Pillow
mammoth
pexpect
umap-learn
scikit-learn

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