76 lines
2.1 KiB
Python
76 lines
2.1 KiB
Python
"""
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Setup script for macrolactone-fragmenter package.
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This package provides tools for analyzing and fragmenting macrolactone
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(12-20 membered ring) side chains.
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Note: RDKit must be installed separately via conda:
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conda install -c conda-forge rdkit
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For development installation:
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pip install -e .
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For regular installation:
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pip install .
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"""
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from setuptools import setup, find_packages
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from pathlib import Path
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# Read the contents of README file
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this_directory = Path(__file__).parent
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long_description = (this_directory / "README.md").read_text(encoding="utf-8")
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setup(
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name="macrolactone-fragmenter",
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version="1.2.0",
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author="Macro Split Team",
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author_email="your.email@example.com",
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description="A tool for analyzing and fragmenting macrolactone side chains",
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long_description=long_description,
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long_description_content_type="text/markdown",
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url="https://github.com/yourusername/macro_split",
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packages=find_packages(),
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classifiers=[
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"Development Status :: 4 - Beta",
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"Intended Audience :: Science/Research",
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"Topic :: Scientific/Engineering :: Chemistry",
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"License :: OSI Approved :: MIT License",
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"Programming Language :: Python :: 3",
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"Programming Language :: Python :: 3.8",
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"Programming Language :: Python :: 3.9",
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"Programming Language :: Python :: 3.10",
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"Programming Language :: Python :: 3.11",
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],
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python_requires=">=3.8",
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install_requires=[
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"pandas>=1.3.0",
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"numpy>=1.20.0",
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"matplotlib>=3.3.0",
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"seaborn>=0.11.0",
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"dataclasses-json>=0.5.0",
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"tqdm>=4.60.0",
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],
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extras_require={
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"dev": [
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"jupyter>=1.0.0",
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"pytest>=7.0.0",
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"black>=22.0.0",
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"flake8>=4.0.0",
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],
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"docs": [
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"mkdocs>=1.4.0",
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"mkdocs-material>=9.0.0",
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"mkdocstrings[python]>=0.20.0",
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],
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},
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entry_points={
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"console_scripts": [
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# Can add command-line tools here
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],
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},
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include_package_data=True,
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zip_safe=False,
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)
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