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.
https://github.com/MoseleyBioinformaticsLab/isoenum
| Information | |
|---|---|
| Content Type | Non OER |
| Author | Hunter Moseley |
| Content Link | https://github.com/MoseleyBioinformaticsLab/isoenum |
| License | BSD 3-Clause Clear License |
| Content Status | publish |
| Number of Comments | No Comments |
| Date Published | |
| Content Tags | Isotopologues, Metabolomics, Software |
