--- a +++ b/setup.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +from setuptools import setup, find_packages +from oddt import __version__ as VERSION + +setup(name='oddt', + version=VERSION, + description='Open Drug Discovery Toolkit', + author='Maciej Wojcikowski', + author_email='mwojcikowski@ibb.waw.pl', + url='https://github.com/oddt/oddt', + license='BSD', + packages=find_packages(exclude=["tests.*", "tests"]), + package_data={'oddt.scoring.functions': ['NNScore/*.csv', + 'RFScore/*.csv', + 'PLECscore/*.json', + ], + 'oddt.toolkits.extras': ['pdb_residue_templates.smi'], + }, + setup_requires=['numpy'], + install_requires=open('requirements.txt', 'r').readlines(), + download_url='https://github.com/oddt/oddt/tarball/%s' % VERSION, + keywords=['cheminformatics', 'qsar', 'virtual screening', 'docking', 'pipeline'], + scripts=['bin/oddt_cli'], + )