Search results for "openms"

Search filter terms
Filter by category
Filter by type
Filter by tag
Filter by user
Filter by licence
Filter by group
Results per page:
Sort by:
Showing 3 results. Use the filters on the left and the search box below to refine the results.

Workflow RetroPath2.0-Mods-metabolomics (2)

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 useSee instructions embedded in the workflow.Usage specificationsThe workflo...

Created: 2017-06-30 | Last updated: 2018-11-14

Credits: User Thomas Duigou Network-member BioRetroSynth

Attributions: Workflow RetroPath2.0 - a retrosynthesis workflow with tutorial and example data


Pack Pack #4 - Metabolome completion and metabolomics

Created: 2017-06-30 16:36:44 | Last updated: 2017-12-19 10:22:42

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. 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 metabolo...

2 items in this pack

Comments: 0 | Viewed: 24 times | Downloaded: 4 times



User Thomas Duigou

Joined: Wednesday 07 June 2017 11:36:28 (UTC)

No description

Last active:Thursday 28 January 2021 15:28:39 (UTC)

Email (public):thomas.duigou [at]

Field/Industry:Biotechnology | Occupation/Role(s):Research engineer

Results per page:
Sort by: