| 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', |
| ], |
| ) |
