Metadata-Version: 2.1
Name: chemistry-tools
Version: 0.3.0
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: GNU Lesser General Public License v3 or later (LGPLv3+)
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
Description: ****************
        chemistry_tools
        ****************
        
        .. start shields 
        
        .. list-table::
        	:stub-columns: 1
        	:widths: 10 90
        
        	* - Docs
        	  - |docs|
        	* - Tests
        	  - |travis| |requires| |coveralls| |codefactor|
        	* - PyPI
        	  - |pypi-version| |supported-versions| |supported-implementations| |wheel|
        	* - Anaconda
        	  - |conda-version| |conda-platform|
        	* - Other
        	  - |license| |language| |commits-since| |commits-latest| |maintained| 
        	
        .. |docs| image:: https://readthedocs.org/projects/chemistry_tools/badge/?version=latest
        	:target: https://chemistry_tools.readthedocs.io/en/latest/?badge=latest
        	:alt: Documentation Status
        
        .. |travis| image:: https://img.shields.io/travis/com/domdfcoding/chemistry_tools/master?logo=travis
        	:target: https://travis-ci.com/domdfcoding/chemistry_tools
        	:alt: Travis Build Status
        	
        .. |requires| image:: https://requires.io/github/domdfcoding/chemistry_tools/requirements.svg?branch=master
        	:target: https://requires.io/github/domdfcoding/chemistry_tools/requirements/?branch=master
        	:alt: Requirements Status
        
        .. |coveralls| 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
        
        .. |codefactor| image:: https://img.shields.io/codefactor/grade/github/domdfcoding/chemistry_tools
        	:target: https://www.codefactor.io/repository/github/domdfcoding/chemistry_tools
        	:alt: CodeFactor Grade
        
        .. |pypi-version| image:: https://img.shields.io/pypi/v/chemistry_tools.svg
        	:target: https://pypi.org/project/chemistry_tools/
        	:alt: PyPI - Package Version
        
        .. |supported-versions| image:: https://img.shields.io/pypi/pyversions/chemistry_tools.svg
        	:target: https://pypi.org/project/chemistry_tools/
        	:alt: PyPI - Supported Python Versions
        
        .. |supported-implementations| image:: https://img.shields.io/pypi/implementation/chemistry_tools
        	:target: https://pypi.org/project/chemistry_tools/
        	:alt: PyPI - Supported Implementations
        
        .. |wheel| image:: https://img.shields.io/pypi/wheel/chemistry_tools
        	:target: https://pypi.org/project/chemistry_tools/
        	:alt: PyPI - Wheel
        
        .. |conda-version| image:: https://img.shields.io/conda/v/domdfcoding/chemistry_tools
        	:alt: Conda - Package Version
        	:target: https://anaconda.org/domdfcoding/chemistry_tools
        
        .. |conda-platform| image:: https://img.shields.io/conda/pn/domdfcoding/chemistry_tools?label=conda%7Cplatform
        	:alt: Conda - Platform
        	:target: https://anaconda.org/domdfcoding/chemistry_tools
        
        .. |license| image:: https://img.shields.io/github/license/domdfcoding/chemistry_tools
        	:alt: License
        	:target: https://github.com/domdfcoding/chemistry_tools/blob/master/LICENSE
        
        .. |language| image:: https://img.shields.io/github/languages/top/domdfcoding/chemistry_tools
        	:alt: GitHub top language
        
        .. |commits-since| image:: https://img.shields.io/github/commits-since/domdfcoding/chemistry_tools/v0.3.0
        	:target: https://github.com/domdfcoding/chemistry_tools/pulse
        	:alt: GitHub commits since tagged version
        
        .. |commits-latest| image:: https://img.shields.io/github/last-commit/domdfcoding/chemistry_tools
        	:target: https://github.com/domdfcoding/chemistry_tools/commit/master
        	:alt: GitHub last commit
        
        .. |maintained| image:: https://img.shields.io/maintenance/yes/2020
        	:alt: Maintenance
        
        .. end shields
        
        
        Python tools for analysis of chemical compounds
        
        
        lookup and pubchem adapted from PubChemPy
        =========================================
        Python interface to the PubChem REST API
        
        |
        
        Copyright 2017 Matt Swain <m.swain@me.com>
        
        https://github.com/mcs07/PubChemPy
        
        Available under the MIT License
        
        
        SpectrumSimilarity
        ======================================
        Perform mass spectrum similarity calculations
        
        |
        
        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.
        
        |
        
        Based on ChemPy (https://github.com/bjodah/chempy)
        
        Copyright (c) 2015-2018, Björn Dahlgren
        
        All rights reserved.
        
        |
        
        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
        
        |
        
        Also based on Pyteomics (https://github.com/levitsky/pyteomics)
        
        Copyright (c) 2011-2015, Anton Goloborodko & Lev Levitsky
        
        Licensed under the Apache License
        
        
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Database :: Front-Ends
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Requires-Python: >=3.6
Provides-Extra: pubchem
Provides-Extra: elements
Provides-Extra: formulae
Provides-Extra: plotting
Provides-Extra: toxnet
Provides-Extra: all
