Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows
Fig 2
Uniformity in the Jupyter Notebooks collection: in the pipeline process, with markdown cell for documentation followed by the execution cell and the graphical inspection of the intermediate results (left); and in the cell execution, using the BioBB syntax of importing the module, defining inputs/outputs and properties, and launching the execution for all processes run in the workflow (inline, right).