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
| Information | |
|---|---|
| Content Type | OER |
| Author(s) | Hunter Moseley, Andrey Smelter |
| Content Link | https://github.com/MoseleyBioinformaticsLab/isoenum |
| License | BSD-3 |
| Content Status | publish |
| Date Published | August 12, 2019 |
| Content Tags | Cheminformatics, Classroom Material, Content type, Isotopologues |
