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"""
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setup.py - Python package setup for Docking@HOME
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Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal
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"""
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from setuptools import setup, find_packages, Extension
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from setuptools.command.build_ext import build_ext
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import sys
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import os
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with open("README.md", "r", encoding="utf-8") as fh:
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long_description = fh.read()
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with open("requirements.txt", "r", encoding="utf-8") as fh:
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requirements = [line.strip() for line in fh if line.strip() and not line.startswith("#")]
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class CMakeExtension(Extension):
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def __init__(self, name, sourcedir=""):
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Extension.__init__(self, name, sources=[])
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self.sourcedir = os.path.abspath(sourcedir)
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class CMakeBuild(build_ext):
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def run(self):
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for ext in self.extensions:
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self.build_extension(ext)
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def build_extension(self, ext):
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pass
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setup(
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name="docking-at-home",
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version="1.0.0",
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author="OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal",
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author_email="[email protected]",
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description="Distributed and Parallel Molecular Docking Platform",
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long_description=long_description,
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long_description_content_type="text/markdown",
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url="https://huggingface.co/OpenPeerAI/DockingAtHOME",
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project_urls={
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"Bug Reports": "https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions",
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"Documentation": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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"Source": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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"HuggingFace": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
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},
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packages=find_packages(where="python"),
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package_dir={"": "python"},
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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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"Topic :: Scientific/Engineering :: Bio-Informatics",
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"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
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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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"Operating System :: OS Independent",
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],
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python_requires=">=3.8",
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install_requires=requirements,
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extras_require={
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"dev": [
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"pytest>=7.4.0",
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"pytest-cov>=4.1.0",
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"black>=23.7.0",
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"flake8>=6.1.0",
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"mypy>=1.5.0",
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"sphinx>=7.1.0",
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],
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"gpu": [
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"cupy>=12.0.0",
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],
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},
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entry_points={
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"console_scripts": [
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"docking-at-home=docking_at_home.cli:main",
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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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