Metadata-Version: 1.1
Name: isoenum
Version: 0.1.2
Summary: InChI generator.
Home-page: https://github.com/MoseleyBioinformaticsLab/isoenum
Author: Andrey Smelter
Author-email: andrey.smelter@gmail.com
License: BSD
Description-Content-Type: UNKNOWN
Description: isoenum
        =======
        
        
        .. image:: https://img.shields.io/pypi/l/isoenum.svg
           :target: https://choosealicense.com/licenses/bsd-3-clause-clear/
           :alt: License information
        
        .. image:: https://img.shields.io/pypi/v/isoenum.svg
           :target: https://pypi.org/project/isoenum
           :alt: Current library version
        
        .. image:: https://img.shields.io/pypi/pyversions/isoenum.svg
           :target: https://pypi.org/project/isoenum
           :alt: Supported Python versions
        
        .. image:: https://travis-ci.org/MoseleyBioinformaticsLab/isoenum.svg?branch=master
           :target: https://travis-ci.org/MoseleyBioinformaticsLab/isoenum
           :alt: Travis CI status
        
        .. image:: https://codecov.io/gh/MoseleyBioinformaticsLab/isoenum/branch/master/graphs/badge.svg?branch=master
           :target: https://codecov.io/gh/MoseleyBioinformaticsLab/isoenum
           :alt: Code coverage information
        
        
        Isotopic (``iso``) enumerator (``enum``) - create isotopically resolved
        InChI (`International Chemical Identifier`_) for metabolites.
        
        The ``isoenum`` Python package provides command-line interface that
        allows you to create isotopically-resolved ``InChI`` from one of
        the `Chemical Table file`_  (``CTfile``) formats (i.e. ``molfile``, ``SDfile``)
        used to describe chemical molecules and reactions as well as from ``InChI``
        itself.
        
        
        Links
        ~~~~~
        
           * isoenum @ GitHub_
           * isoenum @ PyPI_
        
        
        Installation
        ~~~~~~~~~~~~
        
        The ``isoenum`` package runs under Python 2.7 and Python 3.4+. Use pip_ to install.
        
        
        Install on Linux, Mac OS X
        --------------------------
        
        .. code:: bash
        
           python3 -m pip install isoenum
        
        
        Install on Windows
        ------------------
        
        .. code:: bash
        
           py -3 -m pip install isoenum
        
        
        Dependencies
        ------------
        
        The ``isoenum`` Python package requires **non-pip-installable** dependency:
        `Open Babel`_ chemistry library which relies on ``InChI`` library
        to perform ``InChI`` conversions.
        
        Refer to the official documentation to install `Open Babel`_ on your system:
        
           * Official Installation Instructions: http://openbabel.org/wiki/Category:Installation
        
        
        License
        ~~~~~~~
        
        This package is distributed under the BSD_ `license`.
        
        
        .. _GitHub: https://github.com/MoseleyBioinformaticsLab/isoenum
        .. _PyPI: https://pypi.org/project/isoenum
        .. _pip: https://pip.pypa.io
        
        
        .. _Open Babel: http://openbabel.org
        .. _Chemical Table file: https://en.wikipedia.org/wiki/Chemical_table_file
        .. _International Chemical Identifier: https://www.inchi-trust.org/
        
        
        .. _BSD: https://choosealicense.com/licenses/bsd-3-clause-clear
        
Keywords: InChI InChIKey isoenum isotopic enumerator
Platform: any
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
