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Web interface to generate NMR-specific InChI

Project description


License information Documentation Status Current library version Supported Python versions

isoenum-webgui provides Flask-based web user interface that uses isoenum package to generate accurate InChI (International Chemical Identifier) for metabolites based on standard NMR experiments descriptions (currently 1D-1H and 1D-CHSQC) in order to improve data reusability of metabolomics data.



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


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:

Development version installation

Install development version on Linux, Mac OS X

python3 -m pip install git+git://

Install development version on Windows

py -3 -m pip install git+git://


This package is distributed under the BSD license.

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