setup.py

from setuptools import setup, find_packages

setup(name='molSimplify',
      version="v1.2.7-alpha",
      packages=find_packages(),
      entry_points={
          'console_scripts': ['molsimplify = molSimplify.__main__:main',
                              'molscontrol = molSimplify.molscontrol.molscontrol:main']
      },
      package_dir={'molSimplify': 'molSimplify'},
      package_data={
          'molSimplify': ["Data/*.dat", "Bind/*.dat", "Ligands/*.dict", "icons/*.png",
                          "python_nn/*.csv", "python_krr/*.csv", "tf_nn/*/*", "molscontrol/*/*"]
      },
      data_files=[("molSimplify", ["molSimplify/Data/ML.dat"])],
      install_requirements=['numpy', 'scipy', 'scikit-learn',
                            'pandas', 'keras', 'tensorflow', 'pyyaml'],
      setup_requires=['pytest-runner'], # this may result some package conflict in local conda build. comment it out if needed.
      tests_require=['pytest'],
      include_package_data=True
      )