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pyproject.toml
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[build-system]
requires = ["hatchling", "hatch-vcs"]
build-backend = "hatchling.build"
[project]
name = "scikit-mol"
dynamic = ["version"]
description = "scikit-learn classes for molecule transformation"
readme = "README.md"
license = "LGPL-3.0"
requires-python = ">=3.9,<3.14"
authors = [
{ name = "Esben Jannik Bjerrum", email = "[email protected]" },
]
classifiers = [
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Operating System :: MacOS",
"Operating System :: Microsoft :: Windows",
"Operating System :: POSIX",
"Operating System :: Unix",
"Programming Language :: Python",
"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",
"Topic :: Scientific/Engineering",
"Topic :: Utilities",
]
dependencies = [
"numpy",
"packaging",
"pandas",
"rdkit",
"scikit-learn",
]
[project.urls]
Download = "https://github.com/EBjerrum/scikit-mol"
Homepage = "https://github.com/EBjerrum/scikit-mol"
[tool.hatch]
build.hooks.vcs.version-file = "scikit_mol/_version.py"
version.source = "vcs" # Get the version from git, eg: 0.0.6.dev0+g1234567
# Drop the local version part (eg: +g1234567) or pypi will reject package
version.raw-options.local_scheme = "no-local-version"
# A manually triggered github release workflow may generate a new tag
# with .devN suffix. We need to tell setuptools_scm to ignore past tags with
# this suffix when calculating the version number else it refuses to
# bump the version number.
version.raw-options.git_describe_command = [
"git", "describe", "--dirty", "--tags", "--long",
"--match", "v*.[0-9]",
"--match", "v*.[0-9][0-9]",
"--match", "v*.[0-9][0-9][0-9]",
]
version.raw-options.version_scheme = "no-guess-dev"
[tool.hatch.build.targets.sdist]
include = [
"/scikit_mol",
]
[tool.hatch.build.targets.wheel]
include = [
"/scikit_mol",
]
[tool.pytest.ini_options]
addopts = [
"-v",
]
[tool.coverage.run]
source = ["scikit_mol"]
[tool.coverage.report]
exclude_lines = [
"pragma: no cover",
"raise NotImplementedError",
"if TYPE_CHECKING:",
"if MYPY:",
"^\\s+[.][.][.]$",
]
[dependency-groups]
dev = [
"ipykernel>=6.29.5",
"jupytext==1.16.6",
"pre-commit>=3.5.0",
"pytest>6",
"pytest-cov>=5.0.0",
"ruff==0.8.6",
"seaborn>=0.13.2",
]
docs = [
"mkdocs>=1.6.1",
"mkdocs-jupyter>=0.25.1",
"mkdocs-material>=9.6.2",
"mkdocstrings[python]>=0.28.0",
]
[tool.jupytext.formats]
"docs/notebooks/" = "ipynb"
"docs/notebooks/scripts" = "py:percent"