InChI Tag: Isotopologues

6 posts

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

Isotope Enumerator (isoenum)

Isotope Enumerator

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.

Documentation: https://isoenum.readthedocs.io/en/latest/
Code: https://github.com/MoseleyBioinformaticsLab/isoenum