drfp/pyproject.toml at main · reymond-group/drfp · GitHub

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[project]
name = "drfp"
dynamic = ["version"]
description = "An NLP-inspired chemical reaction fingerprint based on basic set arithmetic."
authors = [{ name = "Daniel Probst", email = "daniel.probst@hey.com" }]
license = { text = "MIT" }
readme = "README.md"
requires-python = ">=3.10"
classifiers = [
  "Development Status :: 5 - Production/Stable",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Programming Language :: Python",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3 :: Only",
  "Environment :: Console",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: MIT License",
  "Operating System :: POSIX :: Linux",
  "Operating System :: Unix",
  "Operating System :: MacOS",
  "Operating System :: Microsoft :: Windows",
]
dependencies = [
  "tqdm",
  "click",
  "xgboost",
  "openpyxl",
  "numpy>=2.2.2",
  "rdkit>=2024.9.4",
  "pre-commit>=4.1.0",
]

[dependency-groups]
dev = [
  "black>=25.1.0",
  "pytest>=8.3.4",
  "pytest-cov>=6.0.0",
  "tox>=4.24.1",
  "ruff>=0.9.4",
]


[project.urls]
Documentation = "https://github.com/reymond-group/drfp"
Source = "https://github.com/reymond-group/drfp"
Twitter = "https://twitter.com/skepteis"

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

[build-system]
requires = ["hatchling", "hatch-vcs"]
build-backend = "hatchling.build"

[tool.hatch.version]
source = "vcs"

[tool.pytest]
addopts = "--cov drfp --cov-report term-missing --verbose"
testpaths = ["tests"]
norecursedirs = ["dist", "build", ".tox"]

[tool.ruff]
line-length = 127
output-format = "github"
show-fixes = true

[tool.ruff.lint]
select = ["E9", "F63", "F7", "F82"]

[tool.ruff.format]
quote-style = "double"
indent-style = "space"