InChI Tag: Isotopologues
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InChI Isotopologue and Isotopomer Proposal
Figshare deposit of a draft 2018 proposal and acompanying slide show that resulted in an InChI Trust working group on isotopologues.
Why is Isotopic Labeling Useful in Metabolomics?
2019-06-24 Metabolomics Workshop Introduction Slide Show
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
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