ase>=3.24.0
babel>=2.16.0
beautifulsoup4>=4.12.3
biopandas>=0.5.1
biopython>=1.84
bioservices>=1.11.2
botorch>=0.12.0
cpdb-protein>=0.2.0
dftd3>=1.2.1
dill>=0.3.9
gauche>=0.1.6
geometric>=1.0.2
git-lfs>=1.6
gpytorch>=1.13
GraKeL>=0.1.10
graphein>=1.7.7
gudhi>=3.10.1
jax>=0.4.38
jaxlib>=0.4.38
matplotlib>=3.10.0
monty>=2025.1.9
mpmath>=1.3.0
networkx>=3.4.2
numpy>=1.26.4
pandas
periodictable>=2.0.2
pillow>=11.1.0
plotly>=5.24.1
pymatgen>=2025.1.9
pyro-api>=0.1.2
pyro-ppl>=1.9.1
pyscf>=2.8.0
rdkit>=2024.9.4
scikit-learn>=1.6.1
scipy>=1.15.0
seaborn>=0.13.2
selfies>=2.1.2
sympy>=1.13.1
TopoNetX>=0.2.0
torch>=2.5.1
