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AbstractWe introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilised 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.
:Informàtica::Aplicacions de la informàtica::Bioinformàtica [Àrees temàtiques de la UPC], Programari, Bioinformatics, FAIR digital object (FDO), BioExcel Building Blocks library (BioBB), Canonical Workflow Frameworks for Research (CWFR), Execution platforms, Workflow management systems, Workflow languages, Research software, BioExcel Building Blocks library (BioBB), Containers, Reproducibility, 004, Canonical Workflow Frameworks for Research (CWFR), Interoperable, Scientific workflows, Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica, Simulació per ordinador, FAIR digital object (FDO), Software packaging, Computational tools, FAIR
:Informàtica::Aplicacions de la informàtica::Bioinformàtica [Àrees temàtiques de la UPC], Programari, Bioinformatics, FAIR digital object (FDO), BioExcel Building Blocks library (BioBB), Canonical Workflow Frameworks for Research (CWFR), Execution platforms, Workflow management systems, Workflow languages, Research software, BioExcel Building Blocks library (BioBB), Containers, Reproducibility, 004, Canonical Workflow Frameworks for Research (CWFR), Interoperable, Scientific workflows, Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica, Simulació per ordinador, FAIR digital object (FDO), Software packaging, Computational tools, FAIR
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| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
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| downloads | 59 |

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