Isotope Enumerator Web GUI (isoenum-webgui)

Isotope Enumerator Web GUI

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

isoenum @ GitHub
isoenum @ PyPI
isoenum @ ReadTheDocs

Content Type OER
Author(s) Hunter Moseley, Andrey Smelter
Content Link
Content Status publish
Date Published August 14, 2019
Content Tags Cheminformatics, Classroom Material, Content type, Isotopologues