numpy
pandas

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

[cg]
vermouth>=0.10
insane>=1.2
pyyaml>=6.0

[crystal]
ase>=3.22
pyyaml>=6.0

[formulation]
parmed>=4.0
rdkit-pypi>=2022.09
matplotlib>=3.5

[formulation-analysis]
MDAnalysis<3.0,>=2.6
networkx>=3.0
matplotlib>=3.5

[formulation-openff]
openff-toolkit>=0.14.0
openff-interchange>=0.3.0
openff-amber-ff-ports>=0.0.3
openff-nagl>=0.3
openff-nagl-models>=0.1
openmm>=8.0
pdbfixer>=1.9
rdkit-pypi>=2022.09
matplotlib>=3.5
PeptideBuilder>=1.1
biopython>=1.79

[fragmenter]
rdkit-pypi>=2022.09

[geomopt]
pyscf
ase

[grest]
matplotlib>=3.5

[hbond]
matplotlib>=3.5

[jupyter]
ipywidgets>=8.0
ipykernel

[mace]
ase
mace-torch
torch

[membrane]
parmed>=4.0

[mmgbsa]
biopython>=1.80
matplotlib>=3.5

[test]
pytest
