"""
Setup script for macrolactone-fragmenter package.

This package provides tools for analyzing and fragmenting macrolactone 
(12-20 membered ring) side chains.

Note: RDKit must be installed separately via conda:
    conda install -c conda-forge rdkit

For development installation:
    pip install -e .
    
For regular installation:
    pip install .
"""

from setuptools import setup, find_packages
from pathlib import Path

# Read the contents of README file
this_directory = Path(__file__).parent
long_description = (this_directory / "README.md").read_text(encoding="utf-8")

setup(
    name="macrolactone-fragmenter",
    version="1.2.0",
    author="Macro Split Team",
    author_email="your.email@example.com",
    description="A tool for analyzing and fragmenting macrolactone side chains",
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/yourusername/macro_split",
    packages=find_packages(),
    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",
    ],
    python_requires=">=3.8",
    install_requires=[
        "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",
    ],
    extras_require={
        "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",
        ],
    },
    entry_points={
        "console_scripts": [
            # Can add command-line tools here
        ],
    },
    include_package_data=True,
    zip_safe=False,
)

