numpy
scipy>=0.20.1
networkx
matplotlib
hmmlearn>=0.2.1
ase
scour
tqdm
coloredlogs
pandas
pybase64
lz4
requests
openbabel-wheel
rdkit

[docs]
sphinx
sphinx-press-theme
numpydoc
sphinx-argparse
myst_parser
sphinx-favicon

[test]
pytest-sugar
pytest-cov
cython
pytest-xvfb
codecov>=1.4.0
pytest-console-scripts
pytest-mock
pytest-benchmark
