backbonus/setup.py at main · MicheleBonus/backbonus · GitHub

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#!/usr/bin/env python
"""Setup script for BackBonus package."""

from setuptools import setup, find_packages
from pathlib import Path

# Read the README file
readme_file = Path(__file__).parent / "README.md"
long_description = readme_file.read_text() if readme_file.exists() else ""

# Read version from __init__.py
version_file = Path(__file__).parent / "backbonus" / "__init__.py"
version = "0.6.0"
if version_file.exists():
    with open(version_file) as f:
        for line in f:
            if line.startswith("__version__"):
                version = line.split("=")[1].strip().strip('"').strip("'")
                break

setup(
    name="backbonus",
    version=version,
    author="Michele Bonus",
    author_email="Michele.Bonus@hhu.de",
    description="Advanced tool for mol2 atom correspondence with cross-type-system support",
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/MicheleBonus/backbonus",
    project_urls={
        "Bug Tracker": "https://github.com/MicheleBonus/backbonus/issues",
        "Documentation": "https://github.com/MicheleBonus/backbonus/wiki",
        "Source Code": "https://github.com/MicheleBonus/backbonus",
    },
    packages=find_packages(exclude=["tests*", "docs*", "examples*"]),
    classifiers=[
        "Development Status :: 4 - Beta",
        "Intended Audience :: Science/Research",
        "Topic :: Scientific/Engineering :: Chemistry",
        "Topic :: Scientific/Engineering :: Bio-Informatics",
        "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",
        "Programming Language :: Python :: 3.12",
        "Operating System :: OS Independent",
        "Environment :: Console",
    ],
    python_requires=">=3.8",
    install_requires=[
        "numpy>=1.20.0",
        "networkx>=2.6",
        "click>=8.0",
        "rich>=10.0",
        "pyyaml>=5.4",
        "jinja2>=3.0",
    ],
    extras_require={
        "dev": [
            "pytest>=6.0",
            "pytest-cov>=2.0",
            "pytest-mock>=3.6",
            "black>=22.0",
            "flake8>=4.0",
            "mypy>=0.950",
            "isort>=5.10",
            "pre-commit>=2.19",
        ],
        "docs": [
            "sphinx>=4.5",
            "sphinx-rtd-theme>=1.0",
            "sphinx-click>=4.0",
            "myst-parser>=0.17",
        ],
        "all": [
            "pytest>=6.0",
            "pytest-cov>=2.0",
            "pytest-mock>=3.6",
            "black>=22.0",
            "flake8>=4.0",
            "mypy>=0.950",
            "isort>=5.10",
            "pre-commit>=2.19",
            "sphinx>=4.5",
            "sphinx-rtd-theme>=1.0",
            "sphinx-click>=4.0",
            "myst-parser>=0.17",
        ],
    },
    entry_points={
        "console_scripts": [
            "backbonus=backbonus.cli:main",
        ],
    },
    package_data={
        "backbonus": [
            "atom_types/data/*.TAB",
            "atom_types/data/*.DAT",
            "atom_types/data/*.DEF",
            "atom_types/data/*.TPL",
        ],
    },
    include_package_data=True,
    zip_safe=False,
    keywords=[
        "chemistry",
        "molecular-modeling",
        "mol2",
        "atom-correspondence",
        "cheminformatics",
        "computational-chemistry",
        "amber",
        "gaff",
        "sybyl",
    ],
)