setup.py 2.49 KB
Newer Older
Martino Bertoni's avatar
Martino Bertoni committed
1
from setuptools import setup, find_packages
2
3
4
5

__author__ = """SBNB"""
__email__ = 'sbnb@irbbarcelona.org'
__version__ = '1.0.0'
Martino Bertoni's avatar
Martino Bertoni committed
6

Martino Bertoni's avatar
Martino Bertoni committed
7
8
9
10
11
12
13
14
requirements = [
    'numpy',
    'h5py',
    'psycopg2-binary',
    'pandas',
    'networkx',
    'autologging',
    'scipy',
15
    'sqlalchemy',
16
17
18
    'paramiko',
    'sklearn',
    'csvsort',
19
    'matplotlib<3.0',
Martino Bertoni's avatar
Martino Bertoni committed
20
21
    'seaborn',
    'tqdm',
Martino Bertoni's avatar
Martino Bertoni committed
22
23
24
25
26
27
28
29
]

setup_requirements = ['pytest-runner']

test_requirements = [
    'pytest',
    'mock'
]
Martino Bertoni's avatar
Martino Bertoni committed
30
31

setup(
Martino Bertoni's avatar
Martino Bertoni committed
32
    name='chemicalchecker',
33
34
35
    version=__version__,
    author=__author__,
    author_email=__email__,
Martino Bertoni's avatar
Martino Bertoni committed
36
37
38
39
40
41
42
43
44
45
46
47
48
    description="Chemical Checker Package.",
    long_description='''The Chemical Checker (CC) is a data-driven resource of small molecule
bioactivity data. The main goal of the CC is to express data in a format
that can be used off-the-shelf in daily computational drug discovery
tasks. The resource is organized in **5 levels** of increasing
complexity, ranging from the chemical properties of the compounds to
their clinical outcomes. In between, we consider targets, off-targets,
perturbed biological networks and several cell-based assays, including
gene expression, growth inhibition, and morphological profiles. The CC
is different to other integrative compounds database in almost every
aspect. The classical, relational representation of the data is
surpassed here by a less explicit, more machine-learning-friendly
abstraction of the data''',
Martino Bertoni's avatar
Martino Bertoni committed
49
50
51
    url='http://gitlab.sbnb.org/packages/chemical_checker',
    packages=find_packages(),
    install_requires=requirements,
Martino Bertoni's avatar
Martino Bertoni committed
52
53
    setup_requires=setup_requirements,
    tests_require=test_requirements,
Martino Bertoni's avatar
Martino Bertoni committed
54
    test_suite='tests',
Martino Bertoni's avatar
Martino Bertoni committed
55
    zip_safe=False,
Martino Bertoni's avatar
Martino Bertoni committed
56
57
58
59
    include_package_data=True,
    license="MIT License",
    keywords='chemicalchecker bioactivity signatures chemoinformatics',
    classifiers=[
Martino Bertoni's avatar
Martino Bertoni committed
60
61
62
        'Development Status :: 5 - Production/Stable',
        'Intended Audience :: Science/Research',
        'License :: OSI Approved :: MIT License',
Martino Bertoni's avatar
Martino Bertoni committed
63
64
65
66
67
68
69
        "Programming Language :: Python :: 2",
        'Programming Language :: Python :: 2.7',
        'Programming Language :: Python :: 3',
        'Programming Language :: Python :: 3.4',
        'Programming Language :: Python :: 3.5',
        'Programming Language :: Python :: 3.6',
        'Programming Language :: Python :: 3.7',
Martino Bertoni's avatar
Martino Bertoni committed
70
71
72
73
        'Operating System :: OS Independent',
        'Topic :: Scientific/Engineering :: Bio-Informatics',
        'Topic :: Scientific/Engineering :: Chemistry',
        'Topic :: Scientific/Engineering :: Artificial Intelligence',
Martino Bertoni's avatar
Martino Bertoni committed
74
    ]
Martino Bertoni's avatar
Martino Bertoni committed
75
)