Created: 2017-06-30 17:15:12      Last updated: 2018-11-14 13:52:54

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
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.

Please report bugs to

Information Preview


Information Run

Not available

Information Workflow Components

Not available

Information Workflow Type


Information Uploader

Information License

Information Version 2 (latest) (of 2)

View version:

Information Credits (2)


Information Attributions (1)


Information Tags (9)

Log in to add Tags

Information Shared with Groups (1)

Information Featured In Packs (1)

Log in to add to one of your Packs

Information Attributed By (0)



Information Favourited By (0)

No one

Information Statistics


Citations (0)


Version History

In chronological order:

Reviews Reviews (0)

No reviews yet

Be the first to review!

Comments Comments (0)

No comments yet

Log in to make a comment

Workflow Other workflows that use similar services (0)

There are no workflows in myExperiment that use similar services to this Workflow.