Metadata-Version: 2.1
Name: chemistry-tools
Version: 0.2.9
Summary: Python tools for analysis of chemical compounds
Home-page: https://github.com/domdfcoding/chemistry_tools
Author: Dominic Davis-Foster
Author-email: dominic@davis-foster.co.uk
License: LGPL3
Project-URL: Documentation, https://chemistry_tools.readthedocs.io
Project-URL: Issue Tracker, https://github.com/domdfcoding/chemistry_tools/issues
Project-URL: Source Code, https://github.com/domdfcoding/chemistry_tools
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Database :: Front-Ends
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.6
Requires-Dist: numpy (>=1.16.0)
Requires-Dist: pandas (>=0.24.0)
Requires-Dist: appdirs (>=1.4.3)
Requires-Dist: quantities (>=0.12.4)
Requires-Dist: requests (>=2.21.0)
Requires-Dist: requests-cache (>=0.5.0)
Provides-Extra: all
Requires-Dist: pandas (>=1.0.1) ; extra == 'all'
Requires-Dist: beautifulsoup4 (>=4.7.0) ; extra == 'all'
Requires-Dist: domdf-python-tools (>=0.2.6) ; extra == 'all'
Requires-Dist: memoized-property (>=1.0.3) ; extra == 'all'
Requires-Dist: mathematical (>=0.1.7) ; extra == 'all'
Requires-Dist: pyparsing (>=2.2.0) ; extra == 'all'
Requires-Dist: tabulate (>=0.8.3) ; extra == 'all'
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Requires-Dist: quantities (>=0.12.4) ; extra == 'all'
Requires-Dist: matplotlib (>=3.0.0) ; extra == 'all'
Provides-Extra: elements
Requires-Dist: domdf-python-tools (>=0.2.6) ; extra == 'elements'
Requires-Dist: memoized-property (>=1.0.3) ; extra == 'elements'
Provides-Extra: formulae
Requires-Dist: mathematical (>=0.1.7) ; extra == 'formulae'
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Requires-Dist: cawdrey (>=0.1.2) ; extra == 'formulae'
Requires-Dist: quantities (>=0.12.4) ; extra == 'formulae'
Provides-Extra: plotting
Requires-Dist: matplotlib (>=3.0.0) ; extra == 'plotting'
Provides-Extra: pubchem
Requires-Dist: pandas (>=1.0.1) ; extra == 'pubchem'
Requires-Dist: beautifulsoup4 (>=4.7.0) ; extra == 'pubchem'

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chemistry_tools
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.. image:: https://travis-ci.com/domdfcoding/chemistry_tools.svg?branch=master
    :target: https://travis-ci.com/domdfcoding/chemistry_tools
    :alt: Build Status
.. image:: https://readthedocs.org/projects/chemistry_tools/badge/?version=latest
    :target: https://chemistry_tools.readthedocs.io/en/latest/?badge=latest
    :alt: Documentation Status
.. image:: https://img.shields.io/pypi/v/chemistry_tools.svg
    :target: https://pypi.org/project/chemistry_tools/
    :alt: PyPI
.. image:: https://img.shields.io/pypi/pyversions/chemistry_tools.svg
    :target: https://pypi.org/project/chemistry_tools/
    :alt: PyPI - Python Version
.. image:: https://coveralls.io/repos/github/domdfcoding/chemistry_tools/badge.svg?branch=master
    :target: https://coveralls.io/github/domdfcoding/chemistry_tools?branch=master
    :alt: Coverage
.. image:: https://img.shields.io/badge/License-LGPL%20v3-blue.svg
    :alt: PyPI - License
    :target: https://github.com/domdfcoding/chemistry_tools/blob/master/LICENSE


Python tools for analysis of chemical compounds


lookup and pubchem adapted from PubChemPy
=========================================
Python interface to the PubChem REST API

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Copyright 2017 Matt Swain <m.swain@me.com>

https://github.com/mcs07/PubChemPy

Available under the MIT License


SpectrumSimilarity
======================================
Perform mass spectrum similarity calculations

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Adapted from SpectrumSimilarity.R

Part of OrgMassSpecR

Copyright 2011-2017 Nathan Dodder <nathand@sccwrp.org>

https://cran.r-project.org/web/packages/OrgMassSpecR/index.html

Available under the BSD 2-Clause License


elements and formulae
=========================

Provides properties for the elements in the periodic table, and functions
for parsing formulae and calculating isotope distributions.

Calculations are based on the isotopic composition of the elements. Mass
deficiency due to chemical bonding is not taken into account.

Examples of valid formulae are ``H2O``, ``[2H]2O``, ``CH3COOH``, ``EtOH``,
``CuSO4.5H2O``, and ``(COOH)2``. Formulae are case sensitive.

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Based on ChemPy (https://github.com/bjodah/chempy)

Copyright (c) 2015-2018, Björn Dahlgren

All rights reserved.

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Also based on molmass (https://github.com/cgohlke/molmass)

Copyright (c) 1990-2020, Christoph Gohlke

All rights reserved.

Licensed under the BSD 3-Clause License

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Also based on Pyteomics (https://github.com/levitsky/pyteomics)

Copyright (c) 2011-2015, Anton Goloborodko & Lev Levitsky

Licensed under the Apache License



