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Last modified by dbeltran on 2022/09/16 16:50
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5 = BioExcel Building Blocks =
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7 a software library for interoperable biomolecular simulation workflows
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15 The **BioExcel Building Blocks (biobb) software library** is a collection of Python wrappers on top of popular **biomolecular simulation tools**.
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17 The **library** offers a layer of **interoperability** between the wrapped tools, which make them **compatible** and prepared to be directly **interconnected** to build complex **biomolecular workflows**.
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19 All the **building blocks** share a **unique syntax**, requiring input files, output files and input parameters (properties), **irrespective of the program wrapped**.
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21 The available **building blocks** are divided in [[**categories (biobb modules)**>>https://wiki.ebrains.eu/bin/view/Collabs/biobb/Documentation]] depending on their **functionalities** and **tools wrapped**.
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25 **Building** and **sharing** complex **biomolecular simulation workflows** just require joining and connecting **BioExcel Building Blocks** together. **Workflows** built up from the **biobb library** are:
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27 * **Reusable & Reproducible**: A **workflow** can be **packaged** in a single **Python script** with a defined **Conda environment**, or in a **CWL** specification file, to be **shared** and **reproduced** anywhere else.
28 * E**asy to build**, using **Drag & Drop GUIs** (Galaxy, KNIME), **easy to develop and test**, using **interactive GUIs** (Jupyter Notebooks), and **easy to share**, using **packaging tools** and **standards** for describing analysis workflows (Conda environments, CWL specifications).
29 * Prepared for the **exascale**, thanks to the **adapter interoperability layer** and the compatibility with **HPC-ready** workflow managers such as **PyCOMPSs** or **Toil**.
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33 Choose a **workflow manager** and an **infrastructure** to **launch** your **biomolecular simulation workflows**.
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35 **Packaging** of the **library modules** allow **easy installation** and **run** in many different **infrastructures**: Desktop, VM, Cloud, HPC supercomputers, etc.
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37 An **adapter interoperability** layer allow the **control** of the workflow executions using different **workflow managers**.
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39 **Compatible workflow managers** cover very distinct areas:
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41 * **GUI, Interactive**: Jupyter Notebooks, Web servers*
42 * **GUI, Drag & drop**: Galaxy, KNIME*
43 * **HPC**: PyCOMPSs, Toil, CWLexec
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45 ~* Work in progress
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48 [[image:https://mmb.irbbarcelona.org/biobb/assets/pages/media/pages/img/about/step3.png||height="290" style="float:left" width="290"]]
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