BioExcel Centre of Excellence for Computational Biomolecular Research
Published November 25, 2021 | Version v3
Journal article Open

Making Canonical Workflow Building Blocks interoperable across workflow languages

Creators

  • 1. Department of Computer Science, The University of Manchester, Manchester, UK; Informatics Institute, University of Netherlands, NL
  • 2. Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Barcelona, Spain
  • 3. Barcelona Supercomputing Center (BSC), Barcelona, Spain
  • 4. Research IT, The University of Manchester, Manchester, UK
  • 5. European Bioinformatics Institute (EMBL-EBI), Cambridge, UK
  • 6. Informatics Institute, University of Netherlands, NL

Description

We introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilized in a reproducible manner from multiple workflow languages and execution platforms.

The concept is implemented and demonstrated with the BioExcel Building Blocks library (BioBB), a collection of tool wrappers in the field of computational biomolecular simulation. Interoperability across different workflow languages is showcased through a protein Molecular Dynamics setup transversal workflow, built using this library and run with 5 different Workflow Manager Systems (WfMS).

We argue such practice is a necessary requirement for FAIR Computational Workflows and an element of Canonical Workflow Frameworks for Research (CWFR) in order to improve widespread adoption and reuse of computational methods across workflow language barriers.

Notes

Revised manuscript submitted to Special issue on Canonical Workflow Frameworks for Research in the journal Data Intelligence.

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Additional details

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Funding

BioExcel-2 – BioExcel Centre of Excellence for ComputationalBiomolecular Research 823830
European Commission
EOSC-Life – Providing an open collaborative space for digital biology in Europe 824087
European Commission
ELIXIR-CONVERGE – Connect and align ELIXIR Nodes to deliver sustainable FAIR life-science data management services 871075
European Commission