[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "macrolactone-fragmenter"
version = "1.2.0"
description = "A tool for analyzing and fragmenting macrolactone (12-20 membered ring) side chains"
readme = "README.md"
requires-python = ">=3.8"
license = {text = "MIT"}
authors = [
    {name = "Macro Split Team", email = "your.email@example.com"},
]
keywords = ["chemistry", "cheminformatics", "macrolactone", "rdkit", "fragmentation"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
]

dependencies = [
    "pandas>=1.3.0",
    "numpy>=1.20.0",
    "matplotlib>=3.3.0",
    "seaborn>=0.11.0",
    "dataclasses-json>=0.5.0",
    "tqdm>=4.60.0",
]

[project.optional-dependencies]
dev = [
    "jupyter>=1.0.0",
    "pytest>=7.0.0",
    "black>=22.0.0",
    "flake8>=4.0.0",
]
docs = [
    "mkdocs>=1.4.0",
    "mkdocs-material>=9.0.0",
    "mkdocstrings[python]>=0.20.0",
]

[project.urls]
Homepage = "https://github.com/yourusername/macro_split"
Documentation = "https://macro-split.readthedocs.io"
Repository = "https://github.com/yourusername/macro_split"
Issues = "https://github.com/yourusername/macro_split/issues"

[project.scripts]
macro-fragmenter = "src.macrolactone_fragmenter:main"

[tool.setuptools]
packages = ["src"]

[tool.setuptools.package-data]
src = ["*.py"]

[tool.black]
line-length = 100
target-version = ['py38', 'py39', 'py310', 'py311']

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = "test_*.py"
python_classes = "Test*"
python_functions = "test_*"

