Building from sourceΒΆ

To build the chemistry_tools package from source using setuptools, run the following command:

$ python3 setup.py sdist bdist_wheel

setuptools is configured using the file setup.py.

Different formats are available for built distributions

Format Description Notes
gztar gzipped tar file (.tar.gz) default on Unix
bztar bzipped tar file (.tar.bz2)  
xztar bzipped tar file (.tar.bz2)  
tar tar file (.tar)  
zip zip file (.zip) default on Windows
wininst self-extracting ZIP file for Windows  
msi Microsoft Installer  

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
#!/usr/bin/env python
# This file is managed by `git_helper`. Don't edit it directly
"""Setup script"""

from __pkginfo__ import *

from setuptools import setup, find_packages

setup(
		author=author,
		author_email=author_email,
		classifiers=classifiers,
		description=short_desc,
		entry_points=entry_points,
		extras_require=extras_require,
		include_package_data=True,
		install_requires=install_requires,
		license=__license__,
		long_description=long_description,
		name=pypi_name,
		packages=find_packages(exclude=("tests", "doc-source")),
		project_urls=project_urls,
		py_modules=py_modules,
		python_requires=">=3.6",
		url=web,
		version=__version__,
		keywords=keywords,

		)

__pkginfo__.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
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
# This file is managed by `git_helper`. Don't edit it directly
# Copyright (C) 2019-2020 Dominic Davis-Foster <dominic@davis-foster.co.uk>
#
#  This program is free software: you can redistribute it and/or modify
#  it under the terms of the GNU General Public License as published by
#  the Free Software Foundation, either version 3 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#  GNU General Public License for more details.
#
#  You should have received a copy of the GNU General Public License
#  along with this program.  If not, see <http://www.gnu.org/licenses/>.

# This script based on https://github.com/rocky/python-uncompyle6/blob/master/__pkginfo__.py

import pathlib

__all__ = [
		"__copyright__",
		"__version__",
		"modname",
		"pypi_name",
		"py_modules",
		"entry_points",
		"__license__",
		"short_desc",
		"author",
		"author_email",
		"github_username",
		"web",
		"github_url",
		"project_urls",
		"repo_root",
		"long_description",
		"install_requires",
		"extras_require",
		"classifiers",
		"keywords",
		"import_name",
		]

__copyright__ = """
2019-2020 Dominic Davis-Foster <dominic@davis-foster.co.uk>
"""

__version__ = "0.2.11"

modname = "chemistry_tools"
pypi_name = "chemistry_tools"
import_name = "chemistry_tools"
py_modules = []
entry_points = {
		"console_scripts": []
		}

__license__ = "GNU Lesser General Public License v3 or later (LGPLv3+)"

short_desc = "Python tools for analysis of chemical compounds"

__author__ = author = "Dominic Davis-Foster"
author_email = "dominic@davis-foster.co.uk"
github_username = "domdfcoding"
web = github_url = f"https://github.com/domdfcoding/chemistry_tools"
project_urls = {
		"Documentation": f"https://chemistry_tools.readthedocs.io",  # TODO: Make this link match the package version
		"Issue Tracker": f"{github_url}/issues",
		"Source Code": github_url,
		}

repo_root = pathlib.Path(__file__).parent

# Get info from files; set: long_description
long_description = (repo_root / "README.rst").read_text().replace("0.2.11", __version__) + '\n'
conda_description = """Python tools for analysis of chemical compounds


Before installing please ensure you have added the following channels: domdfcoding, conda-forge"""
__all__.append("conda_description")

install_requires = (repo_root / "requirements.txt").read_text().split('\n')
extras_require = {'pubchem': ['pandas>=1.0.1', 'beautifulsoup4>=4.7.0'], 'elements': ['domdf_python_tools>=0.2.6', 'memoized-property>=1.0.3'], 'formulae': ['mathematical>=0.1.7', 'pandas>=1.0.1', 'pyparsing>=2.2.0', 'tabulate>=0.8.3', 'cawdrey>=0.1.2', 'quantities>=0.12.4'], 'plotting': ['matplotlib>=3.0.0'], 'all': ['pandas>=1.0.1', 'beautifulsoup4>=4.7.0', 'domdf_python_tools>=0.2.6', 'memoized-property>=1.0.3', 'mathematical>=0.1.7', 'pandas>=1.0.1', 'pyparsing>=2.2.0', 'tabulate>=0.8.3', 'cawdrey>=0.1.2', 'quantities>=0.12.4', 'matplotlib>=3.0.0']}

classifiers = [
		'Development Status :: 4 - Beta',
		'Intended Audience :: Developers',
		'Intended Audience :: Education',
		'Intended Audience :: Science/Research',
		'Operating System :: OS Independent',
		'Programming Language :: Python',
		'Topic :: Software Development :: Libraries :: Python Modules',
		'Topic :: Database :: Front-Ends',
		'Topic :: Scientific/Engineering :: Bio-Informatics',
		'Topic :: Scientific/Engineering :: Chemistry',
		'Programming Language :: Python :: 3.6',
		'Programming Language :: Python :: Implementation :: CPython',
		'Programming Language :: Python :: 3.7',
		'Programming Language :: Python :: 3.8',
		'Programming Language :: Python :: 3 :: Only',
		'License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)',

		]

keywords = ""