nmr_bind_fit/pyproject.toml at main · dhsohn/nmr_bind_fit · GitHub

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[build-system]
requires = ["setuptools>=77.0"]
build-backend = "setuptools.build_meta"

[project]
name = "nmr_bind_fit"
version = "0.2.0"
description = "Transparent model comparison and uncertainty reporting for NMR chemical-shift titration binding fits"
readme = "README.md"
requires-python = ">=3.9"
license = "MIT"
license-files = ["LICENSE"]
authors = [
    { name = "Dae Hyup Sohn" },
]
maintainers = [
    { name = "Dae Hyup Sohn" },
]
keywords = [
    "NMR",
    "binding",
    "supramolecular chemistry",
    "host-guest chemistry",
    "model comparison",
    "uncertainty quantification",
]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "Natural Language :: English",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "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",
    "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
    "numpy",
    "pandas",
    "scipy",
    "matplotlib",
]

[project.optional-dependencies]
excel = [
    "openpyxl>=3.1",
]
test = [
    "pytest>=7",
]
dev = [
    "build>=1",
    "pytest>=7",
    "ruff>=0.5",
    "twine>=5",
]

[project.urls]
Homepage = "https://github.com/dhsohn/nmr_bind_fit"
Repository = "https://github.com/dhsohn/nmr_bind_fit"
Issues = "https://github.com/dhsohn/nmr_bind_fit/issues"
Documentation = "https://github.com/dhsohn/nmr_bind_fit/tree/main/docs"

[project.scripts]
nmr_bind_fit = "nmr_bind_fit.cli:main"

[tool.setuptools.packages.find]
include = ["nmr_bind_fit*"]

[tool.setuptools.package-data]
nmr_bind_fit = ["py.typed"]

[tool.ruff.lint]
extend-select = ["I", "D100"]

[tool.ruff.lint.per-file-ignores]
"tests/**" = ["D100"]
"examples/**" = ["D100"]