Metadata-Version: 2.1
Name: isoenum-webgui
Version: 0.2.0
Summary: Web interface to generate NMR-specific InChI
Home-page: https://github.com/MoseleyBioinformaticsLab/isoenum-webgui
Author: Andrey Smelter
Author-email: andrey.smelter@gmail.com
License: BSD
Description: # isoenum-webgui
        
        
        [![License information](https://img.shields.io/pypi/l/isoenum.svg)](https://choosealicense.com/licenses/bsd-3-clause-clear)
        [![Documentation Status](https://readthedocs.org/projects/isoenum-webgui/badge/?version=latest)](https://isoenum-webgui.readthedocs.io)
        [![Current library version](https://img.shields.io/pypi/v/isoenum-webgui.svg)](https://pypi.org/project/isoenum-webgui)
        [![Supported Python versions](https://img.shields.io/pypi/pyversions/isoenum-webgui.svg)](https://pypi.org/project/isoenum-webgui)
        
        
        ``isoenum-webgui`` provides Flask-based web user interface that uses ``isoenum`` package
        to generate accurate InChI ([International Chemical Identifier](https://www.inchi-trust.org/)) 
        for NMR metabolite features based on standard NMR experimental descriptions (currently ``1D-1H`` and 
        ``1D-CHSQC``) in order to improve data reusability of metabolomics data.
        
        
        ## Links
        
           * isoenum @ [GitHub](https://github.com/MoseleyBioinformaticsLab/isoenum-webgui)
           * isoenum @ [PyPI](https://pypi.org/project/isoenum-webgui)
           * isoenum @ [ReadTheDocs](http://isoenum-webgui.readthedocs.io)
           
        
        ## Installation
        
        The ``isoenum-webgui`` package runs under Python 3.4+. Use [pip](https://pip.pypa.io) to install.
        
        
        ### Install on Linux, Mac OS X
        
        ```
        python3 -m pip install isoenum-webgui
        ```
        
        
        ### Install on Windows
        
        ```
        py -3 -m pip install isoenum-webgui
        ```
        
        ### Dependencies
        
        The ``isoenum-webgui`` requires a **non-pip-installable** dependency: the
        [Open Babel](http://openbabel.org) chemistry library version 2.4.1 or later,
        which relies on ``InChI`` [library](https://www.inchi-trust.org/downloads) 
        version 1.0.4 or later to perform ``InChI`` conversions.
        
        Refer to the official documentation to install [Open Babel](http://openbabel.org) on your system:
        
           * Official Installation Instructions: http://openbabel.org/wiki/Category:Installation
        
        
        ## Development version installation
        
        ### Install development version on Linux, Mac OS X
        
        ```
        python3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum-webgui.git
        ```
        
        ### Install development version on Windows
        
        ```
        py -3 -m pip install git+git://github.com/MoseleyBioinformaticsLab/isoenum-webgui.git
        ```
        
        ## License
        
        This package is distributed under the [BSD](https://choosealicense.com/licenses/bsd-3-clause-clear) license.
        
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 :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Description-Content-Type: text/markdown
