numpy
pandas

[amorphous]
openff-toolkit>=0.14.0
openff-interchange>=0.3.0
openmm>=8.0

[fragmenter]
abmptools[rdkit]

[geomopt]
pyscf
ase

[jupyter]
ipywidgets>=8.0
ipykernel

[mace]
ase
mace-torch
torch

[rdkit]
rdkit-pypi>=2022.09

[test]
pytest
