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setup.py
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setup.py
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from setuptools import setup, find_packages
# To use a consistent encoding
from codecs import open
from os import path
import versioneer
here = path.abspath(path.dirname(__file__))
ext_modules = []
# Get the long description from the README file
with open(path.join(here, 'README.rst'), encoding='utf-8') as f:
long_description = f.read()
setup(
name="pele_platform",
version=versioneer.get_version(),
cmdclass=versioneer.get_cmdclass(),
description='Automatic platform to launch PELE simulations',
long_description=long_description,
url="https://github.com/NostrumBioDiscovery/pele_platform",
author='Nostrum Biodiscovery',
author_email='[email protected]',
packages=find_packages(exclude=['docs', 'tests', 'tests.data']),
package_data={"pele_platform/AdaptivePELE/atomset": ['*.pxd'],
"pele_platform/AdaptivePELE/freeEnergies/": ['*.pyx']},
include_package_data=True,
install_requires=["AdaptivePELE", "frag_pele==2.2.1", "lib_prep", "PPPele==1.0.5", "PlopRotTemp==1.0.1", "PyYAML",
"fpdf", "scikit-learn>0.2", "pillow", "scipy", "matplotlib",
"biopython", "pandas", "pytest", "cython", "numpy", "peleffy", "drug_learning", "hdbscan", "seaborn"],
ext_modules=ext_modules # accepts a glob pattern
)