setup.cfg

[metadata]
name = pyscreener
version = 1.2.3
author = david graff
author_email = deg711@g.harvard.edu
description = pythonic interface to virtual screening software
long_description = file: README.md
long_description_content_type = text/markdown
license = MIT
classifiers = 
    Framework :: Pytest
    Intended Audience :: Science/Research
    License :: OSI Approved :: MIT License
	Programming Language :: Python :: 3
	Programming Language :: Python :: 3.8
    Topic :: Scientific/Engineering :: Bio-Informatics
    Topic :: Scientific/Engineering :: Chemistry
url = https://github.com/coleygroup/pyscreener
platforms = Linux, Mac OS-X, Unix

[options]
include_package_data = True
packages = find:
python_requires = >=3.8
install_requires = 
	colorama
	configargparse
    h5py
	numpy
    pandas
    pdbfixer
    ray[default]>=2.0
	scipy
	tqdm

[options.packages.find]
exclude =
    pyscreener.dft
    pyscreener.md
    test

[options.package_data]
* = *.py2

[options.entry_points]
console_scripts = 
	pyscreener = pyscreener.main:main
    pyscreener-check = pyscreener.main:check

[options.extras_require]
dev =
	black
    bumpversion
	flake8
	pre-commit
	pytest
viz = 
	matplotlib
	seaborn
test = pytest