FWAnalysis/pyproject.toml at main · halx/FWAnalysis · GitHub

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[project]
name = "fwanalysis"
description = "FWAnalysis"
authors = [{name = "AstraZeneca"}]
maintainers = [{name = "Hannes Löffler", email = "hannes.loeffler@gmail.com"}]
readme = "README.md"
requires-python = ">=3.10"
license = { file = "LICENSE" }
keywords = [
  "Free-Wilson analysis",
  "molecules",
  "chemistry",
  "medicinal chemistry",
  "computational chemistry",
  "cheminformatics",
]
classifiers = [
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: Apache Software License",
  "Operating System :: MacOS",
  "Operating System :: POSIX :: Linux",
  "Programming Language :: Python",
  "Topic :: Scientific/Engineering",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Medical Science Apps.",
  "Typing :: Typed",
]

dynamic = ["version"]

# We go quite defensive and add upper bounds,
# in case major version updates break backward compatibility.
dependencies = [
    "numpy >= 2.0, < 3.0",
    "pandas >= 3.0, < 4.0",
    "rdkit >= 2025, < 2026",
    "scikit-learn >= 1.8, < 1.9",
    "fastapi < 1.0",
    "uvicorn < 1.0",
    "python-multipart",
]

[project.scripts]
fwanalysis = "fwanalysis.fwa:main_script"


# FIXME: change urls for public release.
[project.urls]
repository = "https://github.com/azu-biopharmaceuticals-rd/FWAnalysis"


[tool.setuptools]
include-package-data = true


[tool.setuptools.dynamic.version]
attr = "fwanalysis.version.__version__"


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


[tool.setuptools.packages.find]
where = [".", "configs"]
include = ["fwanalysis*", "service*"]
namespaces = true


[tool.setuptools.package-data]
"*" = ["*.pkl.gz"]


[tool.black]
line-length = 100