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setup.py
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setup.py
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import io
import os
import re
import setuptools
with open('molalkit/__init__.py') as fd:
__version__ = re.search("__version__ = '(.*)'", fd.read()).group(1)
def read(*filenames, **kwargs):
encoding = kwargs.get('encoding', 'utf-8')
sep = kwargs.get('sep', '\n')
buf = []
for filename in filenames:
with io.open(filename, encoding=encoding) as f:
buf.append(f.read())
return sep.join(buf)
long_description = read('README.md')
setuptools.setup(
name='molalkit',
version=__version__,
python_requires='>=3.8',
install_requires=[
'typed-argument-parser',
'rdkit',
'mgktools'
],
entry_points={
'console_scripts': [
'molalkit_run=molalkit.al.run:molalkit_run',
'molalkit_run_from_cpt=molalkit.al.run:molalkit_run_from_cpt',
]
},
author='Yan Xiang',
author_email='yan.xiang@duke.edu',
description='MolALKit: A Toolkit for Active Learning in Molecular Data.',
long_description=long_description,
url='https://github.com/RekerLab/MolALKit',
packages=setuptools.find_packages(),
classifiers=[
'Programming Language :: Python',
'License :: OSI Approved :: MIT License',
'Operating System :: OS Independent',
],
include_package_data=True,
package_data={'': ['data/datasets/*.csv', 'models/configs/*Config']}
)