pyproject.toml

[build-system]
requires = ["flit_core >=3.2,<4"]
build-backend = "flit_core.buildapi"

[project]
name = "posebusters"
authors = [
    { name = "Martin Buttenschoen", email = "martin.buttenschoen@stats.ox.ac.uk" },
]
keywords = ["posebusters", "docking", "tests", "metric"]
readme = "README.md"
license = { file = "LICENSE" }
classifiers = [
    "Development Status :: 3 - Alpha",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Operating System :: OS Independent",
]
requires-python = "~=3.9"
dynamic = ["version", "description"]
dependencies = ['rdkit >= 2024.9', 'pandas', 'numpy', 'pyyaml']

[project.optional-dependencies]
dev = ["ruff"]
docs = [
    "ipython",
    "nbsphinx",
    "sphinx_rtd_theme",
    "sphinx-hoverxref",
    "sphinx",
    "sphinxcontrib-programoutput",
]
test = ["pre-commit", "pytest", "pytest-cov"]

[project.urls]
Documentation = "https://posebusters.readthedocs.io/en/latest/"
Source = "https://github.com/maabuu/posebusters/"
Tracker = "https://github.com/maabuu/posebusters/issues/"

[project.scripts]
bust = "posebusters.cli:main"

[tool.flit.module]
name = "posebusters"

[tool.ruff]
line-length = 120
show-fixes = true
lint.select = ["F", "W", "E", "I", "UP", "PL", "T201"]
lint.ignore = ["E501"]

[tool.ruff.format]
docstring-code-format = true

[tool.ruff.lint.per-file-ignores]
"tests/*" = ["D", "PLR2004"]

[tool.mypy]
ignore_missing_imports = true

[tool.flake8]
max-complexity = 10
max-line-length = 120
per-file-ignores = """
    tests/*: D
"""

[tool.pylint.main]
max-line-length = 120

[tool.coverage.run]
branch = true

[tool.coverage.report]
fail_under = 100
show_missing = true
exclude_lines = ["pragma: no cover", "raise NotImplementedError"]

[tool.pytest.ini_options]
addopts = "--cov-report xml:coverage.xml --cov posebusters --cov-fail-under 0 --cov-append -m 'not integration'"
pythonpath = ["posebusters"]
testpaths = "tests"

[tool.pycln]
all = false

[tool.codespell]
skip = '*.pdb,*.mol2,*.sdf,*.po,*.ts'
count = ''
quiet-level = 3

[tool.bandit]
number = 4
recursive = true
targets = "posebusters"
skips = ['B101']