RetroPath2.0-Mods-metabolomics

Set of workflows for the "Metabolome completion and metabolomics" use case:
1) Produces a list of molecules using a user defined set of rules (RetroPath2.0 workflow).
2) Takes as input the products generated by RetroPath2.0 and prepare the files to be read by OpenMS nodes.
3) The last workflow finally searches for each produced compound the corresponding peak in some MS spectra.

See [1] for details.

How to use
See instructions embedded in the workflow.

Usage specifications
The workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.

Licence: CC BY-NC-SA
This work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/.
Koch M, Duigou T, Carbonell P & Faulon JL, 22/06/2017

[1] 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

Please report bugs to thomas.duigou@inra.fr