File size: 1,392 Bytes
e332f4f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | from setuptools import setup, find_packages
setup(
name='edbo',
packages=['edbo'],
version='0.2.0',
author='Jose A. Garrido Torres & Abigail Gutmann Doyle',
author_email='josegarridotorres@me.com',
url='https://github.com/doyle-lab-ucla/edboplus',
keywords=['Bayesian Optimization', 'Chemical Reaction Optimization'],
license='AGPL-3.0-or-later',
description='Bayesian reaction optimization as a tool for chemical synthesis.',
python_requires='>=3.11',
install_requires=[
'botorch>=0.12.0',
'gpytorch>=1.13',
'ipykernel>=6.29.0',
'ipython>=8.18.0',
'ipywidgets>=8.1.0',
'Jinja2>=3.1.0',
'joypy>=0.2.6',
'lxml>=5.0.0',
'mordred>=1.2.0',
'numpy>=1.24.0',
'ordered-set>=4.1.0',
'pandas>=2.0.0',
'pareto>=1.1.1.post3',
'pymoo>=0.6.0',
'scikit-learn>=1.3.0',
'scipy>=1.11.0',
'seaborn>=0.12.0',
'matplotlib>=3.7.0',
'sympy>=1.12',
'torch>=2.1.0',
'tqdm>=4.65.0',
],
classifiers=[
'Development Status :: 3 - Alpha',
'Intended Audience :: Science/Research',
'Topic :: Scientific/Engineering :: Chemistry',
'License :: OSI Approved :: GNU Affero General Public License v3',
'Programming Language :: Python :: 3.11',
'Programming Language :: Python :: 3.12',
],
) |