DOPtools/setup.py at main · PGantzer/DOPtools · GitHub

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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
#
#  Copyright 2022-2025 Pavel Sidorov <pavel.o.sidorov@gmail.com> This
#  file is part of DOPTools repository.
#
#  DOPtools is free software; you can redistribute it and/or modify
#  it under the terms of the GNU Lesser General Public License as published by
#  the Free Software Foundation; either version 3 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#  GNU Lesser General Public License for more details.
#
#  You should have received a copy of the GNU Lesser General Public License
#  along with this program; if not, see <https://www.gnu.org/licenses/>.
#
from pathlib import Path
from setuptools import setup, find_packages


version = '1.3.9'

setup(
    name='doptools',
    version=version,
    packages=find_packages(),
    url='https://github.com/POSidorov/DOPtools',
    license='LGPLv3',
    author='Dr. Pavel Sidorov',
    author_email='pavel.o.sidorov@gmail.com',
    python_requires='>=3.9.0',
    install_requires=['pandas>=2.1', 'numpy>=1.25', 'scipy>=1.7', 'matplotlib>=3.4', 'tqdm>=4.66.3',
                      'scikit-learn>=1.5', 'ipython>=7.22', 'chython>=1.78', 'rdkit>=2023.09.02',
                      'optuna>=3.5', 'xgboost>=2.0', 'timeout-decorator==0.5',
                      'xlwt>=1.3', 'xlrd>=2.0', 'openpyxl>=3.1', 'pillow>=11.2.1'],
    description='A package for calculation of molecular descriptors in Scikit-Learn compatible way and model optimization',
    long_description=(Path(__file__).parent / 'README.rst').open(encoding='utf-8').read(),
entry_points={
    'console_scripts': ['launch_preparer = doptools.cli.launch_preparer:launch_preparer',
                        'launch_optimizer = doptools.cli.launch_optimizer:launch_optimizer',
                        'plotter = doptools.cli.plotter:plotter',
                        'rebuilder = doptools.cli.rebuilder:rebuilder',

                        #Back compatibility - commands with .py
                        'launch_preparer.py = doptools.cli.launch_preparer:launch_preparer',
                        'launch_optimizer.py = doptools.cli.launch_optimizer:launch_optimizer',
                        'plotter.py = doptools.cli.plotter:plotter',
                        'rebuilder.py = doptools.cli.rebuilder:rebuilder',
    ],
},
    classifiers=['Environment :: Plugins',
                 'Intended Audience :: Science/Research',
                 'Intended Audience :: Developers',
                 'Topic :: Scientific/Engineering :: Chemistry',
                 'Topic :: Software Development :: Libraries :: Python Modules',
                 'License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)',
                 'Operating System :: OS Independent',
                 'Programming Language :: Python',
                 'Programming Language :: Python :: 3',
                 'Programming Language :: Python :: 3.9',
                 'Programming Language :: Python :: 3.10',
                 'Programming Language :: Python :: 3.11',
                 ]
)