numpy<2
rdkit
selfies

[dev]
black
tox
pytest
bump-my-version
pre-commit
pyright

[dms]
pandas

[dockstring]
dockstring

[docs]
sphinx
furo

[ehrlich]
pytorch-holo
botorch<=0.13.0

[ehrlichholo]
pytorch-holo

[foldx]
biopython
python-levenshtein
pdb-tools

[protein]
biopython
python-levenshtein
pdb-tools

[rmf]
scipy

[rosetta_energy]
biopython
pyrosetta-installer

[tdc]
pytdc==1.1.14
