WorkflowHub

5 items tagged with 'Cheminformatics'.

People (4)
Workflows (1)

Nils Hoffmann

Teams: de.NBI Cloud

Organizations: de.NBI Cloud

https://orcid.org/0000-0002-6540-6875

Expertise: Bioinformatics, Cheminformatics, Software Engineering, Metabolomics, Lipidomics

Jeanette Reinshagen

Teams: EU-Openscreen

Organizations: Fraunhofer Institute for Translational Medicine and Pharmacology ITMP

https://orcid.org/0000-0002-8080-9170

Expertise: Bioinformatics, Cheminformatics, Machine Learning

Tools: Workflows

Andrea Zaliani

Teams: EU-Openscreen, OME

Organizations: Fraunhofer Institute for Translational Medicine and Pharmacology ITMP

https://orcid.org/0000-0002-1740-8390

Expertise: Cheminformatics, Bioinformatics

Tools: R, Python, Workflows

Jean-Loup Faulon

Teams: IBISBA Workflows

Organizations: INRAe

https://orcid.org/0000-0003-4274-2953

Expertise: Synthetic Biology, Computer Aided Design, Scientific workflow developement, Retrosynthesis, Systems Biology, Bioinformatics, Cheminformatics

Tools: Machine Learning, Galaxy

Research Director @ INRAe

Metabolome Annotation Workflow (MAW)

Metabolomics-Reproducibility

(Show All)

Stable

This repository hosts Metabolome Annotation Workflow (MAW). The workflow takes MS2 .mzML format data files as an input in R. It performs spectral database dereplication using R Package Spectra and compound database dereplication using SIRIUS OR MetFrag . Final candidate selection is done in Python using RDKit and PubChemPy.

Type: Common Workflow Language

Creators: Mahnoor Zulfiqar, Michael R. Crusoe, Luiz Gadelha, Christoph Steinbeck, Maria Sorokina, Kristian Peters

Submitter: Mahnoor Zulfiqar

DOI: 10.48546/workflowhub.workflow.510.2

Created: 19th Jun 2023 at 21:09, Last updated: 1st Aug 2023 at 15:21

Views: 694, Downloads: 67