Description
This pack provides part of the supporting material for:
Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017.
https://doi.org/10.1186/s13321-017-0252-9
The pack contains (i) the RetroPath2.0-Mods-metabolomics workflow as well as (ii) all the associated data for the metabolome completion use case (see the main text for details, section 2.4
Metabolome completion and metabolomics
).
Data to be used with the RetroPath2.0-Mods-metabolomics workflow for the "Metabolome completion and metabolomics" use case:
- Source and Rules input.
- Pre-generated Results.