pyproject.toml

[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"

[tool.poetry]
package-mode = true
name = 'symdesign'
version = '24.0.0'
description = 'A tool to design proteins, both symmetric and asymmetric'
readme = 'docs/README.md'
authors = ['Kyle Meador <k.meador14@gmail.com>']
license = 'LICENSE.md'
classifiers = [
    'License :: OSI Approved :: MIT License',
    'Programming Laguage :: Python',
    'Programming Laguage :: Python :: 3',
    'Intended Audience :: Science/Research',
    'Topic :: Scientific/Engineering :: Bio-Informatics',
]
keywords = ['protein', 'design', 'docking', 'symmetry', 'interface design', 'interface analysis']

repository = 'https://github.com/kylemeador/symdesign'
homepage = 'https://kylemeador.github.io/symdesign/'
documentation = 'https://kylemeador.github.io/symdesign/guide'

[tool.poetry.dependencies]
python = ">=3.9,<3.12"
numpy = "*"
pandas = "*"
scikit-learn = "*"
scipy = "*"
numba = "*"
sqlalchemy = "^1.4"
alembic = "*"
psutil = "*"
requests = "*"
biopython = "<= 1.81"
freesasa = "*"
pdbecif = "*"
tqdm = "*"
proglog = "*"
flametree = "*"
lxml = "*"
# Notebook packages
matplotlib = "*"
jupyterlab = "*"
ipykernel = "*"
ipywidgets = "*"
nglview = "*"
# ML
proteinmpnn = { git = "https://github.com/kylemeador/proteinmpnn.git" }
alphafold = { git = "https://github.com/deepmind/alphafold.git" }  # subdirectory = "alphafold",
tensorflow = "^2.0.0"
[tool.poetry.group.test]
optional = true

[tool.poetry.group.test.dependencies]
pytest = "*"
syrupy = "*"

[tool.poetry.group.dev]
optional = true

[tool.poetry.group.dev.dependencies]
black = "*"
mypy = "*"
memory_profiler = "*"

[tool.poetry.group.docs]
optional = true

[tool.poetry.group.docs.dependencies]
mkdocs = "*"
mkdocstrings-python = "*"
mkdocs-material = "*"
mkdocs-gen-files = "*"
mkdocs-literate-nav = "*"
mkdocs-section-index = "*"

[tool.poetry.scripts]
symdesign = 'symdesign.__main__:main'