-
Notifications
You must be signed in to change notification settings - Fork 3
/
setup.py
45 lines (43 loc) · 1.96 KB
/
setup.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
import setuptools
from os import path
import spci
this_directory = path.abspath(path.dirname(__file__))
with open(path.join(this_directory, 'README.md'), encoding='utf-8') as f:
long_description = f.read()
setuptools.setup(
name="spci",
version=spci.__version__,
author="Pavel Polishchuk",
author_email="[email protected]",
description="SPCI: structural and physicochemical interpretation of QSAR models",
long_description=long_description,
long_description_content_type="text/markdown",
url="https://github.com/DrrDom/spci",
packages=['spci'],
classifiers=[
"Programming Language :: Python :: 3",
"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Chemistry"
],
python_requires='>=3.6',
install_requires=['sirms>=1.2.0'],
extras_require={
'rdkit': ['rdkit>=2017.09'],
},
entry_points={'console_scripts':
['spci = spci.spci:main',
'spci_add_relative_frag_size = spci.utils.add_relative_frag_size:main',
'spci_calc_atomic_properties_chemaxon = spci.calc_atomic_properties_chemaxon:main',
'spci_calc_frag_contrib = spci.calc_frag_contrib:main',
'spci_descriptors = spci.descriptors:entry_point',
'spci_find_frags_auto_rdkit = spci.find_frags_auto_rdkit:main',
'spci_find_frags_rdkit = spci.find_frags_rdkit:main',
'spci_find_murcko_rdkit = spci.find_murcko_rdkit:main',
'spci_model = spci.model:main',
'spci_plot_contributions = spci.plot_contributions:main',
'spci_plot_property_distribution = spci.plot_property_distribution:main',
'spci_predict = spci.predict:main']},
include_package_data=True
)