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"""
setup.py - Python package setup for Docking@HOME
Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal
"""
from setuptools import setup, find_packages, Extension
from setuptools.command.build_ext import build_ext
import sys
import os
# Read README for long description
with open("README.md", "r", encoding="utf-8") as fh:
long_description = fh.read()
# Read requirements
with open("requirements.txt", "r", encoding="utf-8") as fh:
requirements = [line.strip() for line in fh if line.strip() and not line.startswith("#")]
class CMakeExtension(Extension):
def __init__(self, name, sourcedir=""):
Extension.__init__(self, name, sources=[])
self.sourcedir = os.path.abspath(sourcedir)
class CMakeBuild(build_ext):
def run(self):
for ext in self.extensions:
self.build_extension(ext)
def build_extension(self, ext):
# CMake build logic here
pass
setup(
name="docking-at-home",
version="1.0.0",
author="OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal",
author_email="[email protected]",
description="Distributed and Parallel Molecular Docking Platform",
long_description=long_description,
long_description_content_type="text/markdown",
url="https://huggingface.co/OpenPeerAI/DockingAtHOME",
project_urls={
"Bug Reports": "https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions",
"Documentation": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
"Source": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
"HuggingFace": "https://huggingface.co/OpenPeerAI/DockingAtHOME",
},
packages=find_packages(where="python"),
package_dir={"": "python"},
classifiers=[
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Operating System :: OS Independent",
],
python_requires=">=3.8",
install_requires=requirements,
extras_require={
"dev": [
"pytest>=7.4.0",
"pytest-cov>=4.1.0",
"black>=23.7.0",
"flake8>=6.1.0",
"mypy>=1.5.0",
"sphinx>=7.1.0",
],
"gpu": [
"cupy>=12.0.0",
],
},
entry_points={
"console_scripts": [
"docking-at-home=docking_at_home.cli:main",
],
},
include_package_data=True,
zip_safe=False,
)
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