isoenum – a python package to enumerate isotopically resolved InChI

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.

Content Type Non OER
Author(s) Hunter Moseley
Content Link
License BSD 3-Clause Clear License
Content Status publish
Date Published
Content Tags Content type, InChI Applications