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    "info": {
        "author": "Andrey Smelter",
        "author_email": "andrey.smelter@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 4 - Beta",
            "Environment :: Console",
            "Intended Audience :: Developers",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: BSD License",
            "Operating System :: OS Independent",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3.4",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3.7",
            "Topic :: Scientific/Engineering :: Bio-Informatics",
            "Topic :: Software Development :: Libraries :: Python Modules"
        ],
        "description": "isoenum\n=======\n\n\n.. image:: https://img.shields.io/pypi/l/isoenum.svg\n   :target: https://choosealicense.com/licenses/bsd-3-clause-clear/\n   :alt: License information\n\n.. image:: https://img.shields.io/pypi/v/isoenum.svg\n   :target: https://pypi.org/project/isoenum\n   :alt: Current library version\n\n.. image:: https://img.shields.io/pypi/pyversions/isoenum.svg\n   :target: https://pypi.org/project/isoenum\n   :alt: Supported Python versions\n\n.. image:: https://readthedocs.org/projects/isoenum/badge/?version=latest\n   :target: http://isoenum.readthedocs.io/en/latest/?badge=latest\n   :alt: Documentation Status\n\n.. image:: https://travis-ci.org/MoseleyBioinformaticsLab/isoenum.svg?branch=master\n   :target: https://travis-ci.org/MoseleyBioinformaticsLab/isoenum\n   :alt: Travis CI status\n\n.. image:: https://codecov.io/gh/MoseleyBioinformaticsLab/isoenum/branch/master/graphs/badge.svg?branch=master\n   :target: https://codecov.io/gh/MoseleyBioinformaticsLab/isoenum\n   :alt: Code coverage information\n\n|\n\n.. image:: https://img.shields.io/docker/automated/moseleybioinformaticslab/isoenum.svg\n   :target: https://github.com/MoseleyBioinformaticsLab/isoenum\n   :alt: Docker automated build\n\n.. image:: https://img.shields.io/docker/build/moseleybioinformaticslab/isoenum.svg\n   :target: https://hub.docker.com/r/moseleybioinformaticslab/isoenum/builds\n   :alt: Docker build status\n\n.. image:: https://img.shields.io/docker/pulls/moseleybioinformaticslab/isoenum.svg\n   :target: https://hub.docker.com/r/moseleybioinformaticslab/isoenum\n   :alt: Docker pulls status\n\n\nIsotopic (``iso``) enumerator (``enum``) - enumerates isotopically resolved\nInChI (`International Chemical Identifier`_) for metabolites.\n\nThe ``isoenum`` Python package provides command-line interface that\nallows you to enumerate the possible isotopically-resolved ``InChI`` from one of\nthe `Chemical Table file`_  (``CTfile``) formats (i.e. ``molfile``, ``SDfile``)\nused to describe chemical molecules and reactions as well as from ``InChI``\nitself.\n\nSee Tutorial_ documentation for usage examples of ``isoenum`` Python package\nas well as ``isoenum`` docker container.\n\n\nLinks\n~~~~~\n\n   * isoenum @ GitHub_\n   * isoenum @ PyPI_\n   * isoenum @ DockerHub_\n   * isoenum @ ReadTheDocs_\n\n\nInstallation\n~~~~~~~~~~~~\n\nThe ``isoenum`` package runs under Python 2.7 and Python 3.4+. Use pip_ to install.\n\n\nInstall on Linux, Mac OS X\n--------------------------\n\n.. code:: bash\n\n   python3 -m pip install isoenum\n\n\nInstall on Windows\n------------------\n\n.. code:: bash\n\n   py -3 -m pip install isoenum\n\n\nDependencies\n------------\n\nThe ``isoenum`` Python package requires a **non-pip-installable** dependency:\nthe `Open Babel`_ chemistry library version 2.3.90 or later, which relies on\n``InChI`` library_ version 1.0.4 or later to perform ``InChI`` conversions.\n\nRefer to the official documentation to install `Open Babel`_ on your system:\n\n   * Official Installation Instructions: http://openbabel.org/wiki/Category:Installation\n\n\nDocker\n~~~~~~\n\nIn addition to PyPI_ package, ``Dockerfile`` and the automatically built DockerHub_\ncontainer, which contains the ``isoenum`` Python package and all its dependencies, are\nalso provided.\n\nTo use the ``isoenum`` Python package, you will need to setup docker for your system\nand ``pull`` or ``build`` the docker container.\n\n\nInstall docker\n--------------\n\nInstall ``docker``:\n\n   * Follow the instructions to install docker on your system: https://docs.docker.com/engine/installation\n\n      * Ubuntu_\n      * Debian_\n      * CentOS_\n      * Fedora_\n      * Mac_\n      * Windows_\n\nSetup container\n---------------\n\nSetup the ``isoenum`` container:\n\n   * ``pull`` the built image from the DockerHub_:\n\n   .. code:: bash\n\n      # docker pull moseleybioinformaticslab/isoenum\n      # docker tag moseleybioinformaticslab/isoenum:latest isoenum:latest  # retag docker image\n      # docker rmi moseleybioinformaticslab/isoenum  # remove after you have retagged it\n\n   * or ``build`` an image using ``Dockerfile`` at the root of this repo by running\n     ``docker build`` from the directory containing ``Dockerfile``:\n\n   .. code:: bash\n\n      # docker build -t isoenum .\n\n\nDevelopment version installation\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nInstall development version on Linux, Mac OS X\n----------------------------------------------\n\n.. code:: bash\n\n    python3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum.git\n\n\nInstall development version on Windows\n--------------------------------------\n\n.. code:: bash\n\n   py -3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum.git\n\n\nLicense\n~~~~~~~\n\nThis package is distributed under the BSD_ `license`.\n\n\n.. _GitHub: https://github.com/MoseleyBioinformaticsLab/isoenum\n.. _PyPI: https://pypi.org/project/isoenum\n.. _DockerHub: https://hub.docker.com/r/moseleybioinformaticslab/isoenum\n.. _ReadTheDocs: http://isoenum.readthedocs.io\n.. _Tutorial: http://isoenum.readthedocs.io/en/latest/tutorial.html\n.. _library: https://www.inchi-trust.org/downloads\n\n.. _pip: https://pip.pypa.io\n\n.. _Open Babel: http://openbabel.org\n.. _Chemical Table file: https://en.wikipedia.org/wiki/Chemical_table_file\n.. _International Chemical Identifier: https://www.inchi-trust.org/\n\n.. _BSD: https://choosealicense.com/licenses/bsd-3-clause-clear\n\n.. _Ubuntu: https://docs.docker.com/engine/installation/linux/docker-ce/ubuntu\n.. _Debian: https://docs.docker.com/engine/installation/linux/docker-ce/debian\n.. _CentOS: https://docs.docker.com/engine/installation/linux/docker-ce/centos\n.. _Fedora: https://docs.docker.com/engine/installation/linux/docker-ce/fedora\n.. _Mac: https://docs.docker.com/docker-for-mac/install\n.. _Windows: https://docs.docker.com/docker-for-windows/install",
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