smartreact/pyproject.toml at main · MolecularAI/smartreact · GitHub

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[build-system]
requires = ["hatchling>=1.25", "hatch-vcs"]
build-backend = "hatchling.build"

[project]
name = "smartreact"
dynamic = ["version"]
description = "Enumerating chemical reaction products using SMARTS patterns"
readme = "README.md"
license = "Apache-2.0"
license-files = ["LICENSE"]
authors = [
    { name = "Fabian Kruger" },
    { name = "Thierry Kogej" },
]
requires-python = ">=3.10"
dependencies = [
    "rdkit>=2023.09",
]

classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Programming Language :: Python :: 3.14",
    "Topic :: Scientific/Engineering :: Chemistry",
]

[project.optional-dependencies]
dev = [
    "pytest>=7",
    "ruff>=0.4",
    "mypy>=1.10",
]
notebook = [
    "jupyter",
    "ipywidgets",
]

[project.urls]
Repository = "https://github.com/MolecularAI/smartreact"

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

[tool.hatch.build.hooks.vcs]
version-file = "src/smartreact/_version.py"

[tool.hatch.build.targets.wheel]
packages = ["src/smartreact"]

[tool.pytest.ini_options]
testpaths = ["tests"]

[tool.ruff]
target-version = "py310"
line-length = 100
extend-exclude = ["src/smartreact/_version.py"]

[tool.ruff.lint]
select = ["E", "F", "W", "I", "UP", "B", "SIM"]

[tool.ruff.lint.isort]
known-first-party = ["smartreact"]

[tool.mypy]
python_version = "3.10"
files = ["src/smartreact"]

[[tool.mypy.overrides]]
module = ["rdkit", "rdkit.*"]
ignore_missing_imports = true
follow_imports = "skip"