Metadata-Version: 1.1
Name: isoenum
Version: 0.2.0
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://readthedocs.org/projects/isoenum/badge/?version=latest
           :target: http://isoenum.readthedocs.io/en/latest/?badge=latest
           :alt: Documentation Status
        
        .. 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
        
        |
        
        .. image:: https://img.shields.io/docker/automated/moseleybioinformaticslab/isoenum.svg
           :target: https://github.com/MoseleyBioinformaticsLab/isoenum
           :alt: Docker automated build
        
        .. image:: https://img.shields.io/docker/build/moseleybioinformaticslab/isoenum.svg
           :target: https://hub.docker.com/r/moseleybioinformaticslab/isoenum
           :alt: Docker build status
        
        .. image:: https://img.shields.io/docker/pulls/moseleybioinformaticslab/isoenum.svg
           :target: https://hub.docker.com/r/moseleybioinformaticslab/isoenum
           :alt: Docker pulls status
        
        
        Isotopic (``iso``) enumerator (``enum``) - enumerates isotopically resolved
        InChI (`International Chemical Identifier`_) for metabolites.
        
        The ``isoenum`` Python package provides command-line interface that
        allows you to enumerate the possible 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.
        
        See Tutorial_ documentation for usage examples of ``isoenum`` Python package
        as well as ``isoenum`` docker container.
        
        
        Links
        ~~~~~
        
           * isoenum @ GitHub_
           * isoenum @ PyPI_
           * isoenum @ DockerHub_
           * isoenum @ ReadTheDocs_
        
        
        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:
        the `Open Babel`_ chemistry library version 2.3.90 or later which relies on
        ``InChI`` library_ version 1.0.4 or later 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
        
        
        Docker
        ~~~~~~
        
        In addition to PyPI_ package, ``Dockerfile`` and the automatically built DockerHub_
        container which contains the ``isoenum`` Python package and all its dependencies are
        also provided.
        
        To use the ``isoenum`` Python package, you will need to setup docker for your system
        and ``pull`` or ``build`` the docker container.
        
        
        Install docker
        --------------
        
        Install ``docker``:
        
           * Follow the instructions to install docker on your system: https://docs.docker.com/engine/installation
        
              * Ubuntu_
              * Debian_
              * CentOS_
              * Fedora_
              * Mac_
              * Windows_
        
        Setup container
        ---------------
        
        Setup the ``isoenum`` container:
        
           * ``pull`` the built image from the DockerHub_:
        
           .. code:: bash
        
              # docker pull moseleybioinformaticslab/isoenum
              # docker tag moseleybioinformaticslab/isoenum:latest isoenum:latest  # retag docker image
              # docker rmi moseleybioinformaticslab/isoenum  # remove after you have retagged it
        
           * or ``build`` an image using ``Dockerfile`` at the root of this repo by running
             ``docker build`` from the directory containing ``Dockerfile``:
        
           .. code:: bash
        
              # docker build -t isoenum .
        
        
        License
        ~~~~~~~
        
        This package is distributed under the BSD_ `license`.
        
        
        .. _GitHub: https://github.com/MoseleyBioinformaticsLab/isoenum
        .. _PyPI: https://pypi.org/project/isoenum
        .. _DockerHub: https://hub.docker.com/r/moseleybioinformaticslab/isoenum
        .. _ReadTheDocs: http://isoenum.readthedocs.io
        .. _Tutorial: http://isoenum.readthedocs.io/en/latest/tutorial.html
        .. _library: https://www.inchi-trust.org/downloads
        
        .. _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
        
        .. _Ubuntu: https://docs.docker.com/engine/installation/linux/docker-ce/ubuntu
        .. _Debian: https://docs.docker.com/engine/installation/linux/docker-ce/debian
        .. _CentOS: https://docs.docker.com/engine/installation/linux/docker-ce/centos
        .. _Fedora: https://docs.docker.com/engine/installation/linux/docker-ce/fedora
        .. _Mac: https://docs.docker.com/docker-for-mac/install
        .. _Windows: https://docs.docker.com/docker-for-windows/install
        
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
