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pyproject.toml
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[tool.poetry]
name = "nonadditivity"
description = "A program to find key complex patterns in SAR data"
version = "2.0.0"
authors = [
"Dr. Christian Kramer <[email protected]>",
"Dr. Laura Guasch <[email protected]>",
"Niels Maeder <[email protected]>",
]
maintainers = [
"Dr. Laura Guasch <[email protected]>",
"Niels Maeder <[email protected]>",
]
license = "LICENSE"
readme = "README.md"
keywords = ["SAR", "Cheminformatics", "MMP", "RDKit", "Nonadditivity"]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Environment :: Console",
"Intended Audience :: Developers",
"License :: OSI Approved :: BSD License",
"Operating System :: OS Independent",
"Framework :: Pytest",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3 :: Only",
"Topic :: Scientific/Engineering :: Artificial Intelligence",
"Topic :: Scientific/Engineering :: Chemistry",
]
packages = [{ include = "nonadditivity" }]
repository = "https://github.com/Roche/NonadditivityAnalysis"
[tool.poetry.urls]
"Bug Tracker" = "https://github.com/Roche/NonadditivityAnalysis/issues"
"Source Code" = "https://github.com/Roche/NonadditivityAnalysis/"
[tool.poetry.scripts]
nonadditivity = "nonadditivity.cli:main"
[tool.poetry.dependencies]
python = ">3.9,<3.13"
tqdm = ">=4.65.0"
numpy = ">=1.26.0"
pandas = ">=2.1.1"
click = ">=8.0.0"
mmpdb = "==2.1"
rdkit = ">=2023.9.1"
ujson = ">=5.8.0"
scipy = ">=1.12.0"
[tool.poetry.group.dev.dependencies]
pytest = ">=7.4.0"
pytest-cov = ">=4.0.0"
pre-commit = ">=2.20.0"
ruff = ">=0.0.292"
tox = ">=4.0.0"
[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"
[tool.coverage.report]
exclude_also = ["if TYPE_CHECKING:"]
[tool.ruff]
lint.select = [
"A", # builtins
"B", # bugbear
"D", # pydocstyle
"E", # pycodestyle error
"F", # pyflakes
"I", #isort
"PD", # pandas vet
"PL", # pylint
"RUF", # ruff specific
"UP", # pyupgrade
"W", # pycodestyle warning
"N", # naming
"ANN", # annotations
"C4", #
"FA", # future-annotations
"SIM", # simplify
"PT", # pytest-style
"TCH", # type-checking
]
lint.ignore = [
"B905", # zip is never used where objects could have different length
"PLR0911", # too many return statements
"PLR0913", # too many arguments to function call
"PLR2004", # magic numbers
"PT006", # pytest-style
"PT011", # raises too broad
"ANN002", # missing types for *args ok
"ANN003", # missing types for **kwargs ok
"ANN101", # self type annoataions
"ANN401", # allow any as type hint
]
target-version = "py310"
exclude = [
".git",
"__pycache__",
"docs",
"examples",
".vscode",
".idea",
".mypy_cache",
".pytest_cache",
".eggs",
]
fix = true
lint.fixable = ["I"]
line-length = 88
[tool.ruff.lint.per-file-ignores]
"*/__init__.py" = ["F401"]
"nonadditivity/classification/classification_classes/circle.py" = ["E501"]
[tool.ruff.lint.pycodestyle]
max-doc-length = 88
[tool.ruff.lint.pydocstyle]
convention = "google"
[tool.tox]
legacy_tox_ini = """
[tox]
min_version = 4.0.0
env_list =
py310
py311
py312
lint
labels =
test = py310, py311, py312
static = lint
[testenv]
deps =
pytest
pytest-cov
commands = pytest tests --run-slow --cov=nonadditivity --cov-report=term-missing
[testenv:lint]
basepython = 3.10
deps = ruff
commands = ruff check tests nonadditivity
"""