isoenum-webgui 0.2.0

Web interface to generate NMR-specific InChI

isoenum-webgui

isoenum-webgui provides Flask-based web user interface that uses isoenum package to generate accurate InChI (International Chemical Identifier) 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
• isoenum @ PyPI
• isoenum @ ReadTheDocs

Installation

The isoenum-webgui package runs under Python 3.4+. Use pip 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 chemistry library version 2.4.1 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

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 license.