numpy
matminer
loguru
pystow
ase
structuregraph_helpers
element-coder
pydantic
typing-extensions

[all]
pervect
average-minimum-distance
superpose3d
rdkit
moffragmentor
moleculetda
pyeqeq
nglview

[amd]
average-minimum-distance

[bbmatch]
superpose3d

[buildchart]
holoviews
bokeh

[docs]
sphinx
furo
sphinx-click
sphinx-autodoc-typehints
sphinx_automodapi
sphinx_copybutton
sphinxcontrib-katex
sphinxcontrib-needs
sphinxcontrib-plantuml
sphinx-pydantic
sphinx-jsonschema<=1.15

[eqeq]
pyeqeq

[lint]
isort<5
black
flake8<5
pre-commit
bumpversion

[pervect]
pervect

[sbu]
rdkit
moffragmentor

[tda]
moleculetda

[tests]
pytest
tox
coverage
dscribe
pytest-xdist

[visualization]
nglview
