BioExcel Building Blocks Frequently Asked Questions

In the recent years, the improvement of software and hardware performance has made biomolecular simulations a mature tool for the study of biological processes. Simulation length and the size and complexity of the analyzed systems make simulations both complementary and compatible with other bioinformatics disciplines. However, the characteristics of the software packages used for simulation have prevented the adoption of the technologies accepted in other bioinformatics fields like automated deployment systems, workflow orchestration, or the use of software containers. We present here a comprehensive exercise to bring biomolecular simulations to the “bioinformatics way of working”. The exercise has led to the development of the BioExcel Building Blocks (BioBB) library. BioBB’s are built as Python wrappers to provide an interoperable architecture. BioBB’s have been integrated in a chain of usual software management tools to generate data ontologies, documentation, installation packages, software containers and ways of integration with workflow managers, that make them usable in most computational environments.

Andrio, P., Hospital, A., Conejero, J. et al. BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows. Sci Data 6, 169 (2019). doi.org/10.1038/s41597-019-0177-4

Please visit the Documentation / Source & Docs section of this same website:

BioExcel Building Blocks Source & Docs table

Please visit the Contact section of this same website:

Contact for BioExcel Building Blocks

Of course, in this page section of this same website you can find all the options:

Launch BioExcel Building Blocks

First off, we strongly recommend you to visit the Tutorials page section of this same website:

BioExcel Building Blocks Tutorials

Once you know how to install them, please visit the Download & Install page section of this same website:

Download & Install BioExcel Building Blocks

Yes, and you can run them both remotelly and locally thought Jupyter Notebook:

BioExcel Building Blocks Workflows

Yes, we have developed a template and written a broad documentation that can be found in this section:

Build your own BioExcel Building Blocks