Changes for page Molecular Tools: BioExcel Building Blocks
Last modified by dbeltran on 2022/09/16 16:50
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... ... @@ -2,9 +2,9 @@ 2 2 ((( 3 3 (% class="container" %) 4 4 ((( 5 -= My Collab'sExtendedTitle=5 += BioExcel Building Blocks = 6 6 7 - Mycollab'ssubtitle7 +a software library for interoperable biomolecular simulation workflows 8 8 ))) 9 9 ))) 10 10 ... ... @@ -12,24 +12,38 @@ 12 12 ((( 13 13 (% class="col-xs-12 col-sm-8" %) 14 14 ((( 15 - = WhatcanIfindhere?=15 +The **BioExcel Building Blocks (biobb) software library** is a collection of Python wrappers on top of popular **biomolecular simulation tools**. 16 16 17 -* Notice how the table of contents on the right 18 -* is automatically updated 19 -* to hold this page's headers 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**. 20 20 21 - =Who has access?=19 +All the **building blocks** share a **unique syntax**, requiring input files, output files and input parameters (properties), **irrespective of the program wrapped**. 22 22 23 -Describe the audience of this collab. 24 -))) 21 +The available **building blocks** are divided in [[**categories (biobb modules)**>>url:https://mmb.irbbarcelona.org/biobb/availability/source]] depending on their **functionalities** and **tools wrapped**. 25 25 23 +---- 26 26 27 -(% class="col-xs-12 col-sm-4" %) 28 -((( 29 -{{box title="**Contents**"}} 30 -{{toc/}} 31 -{{/box}} 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: 32 32 33 - 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**. 30 + 31 +---- 32 + 33 +Choose a **workflow manager** and an **infrastructure** to **launch** your **biomolecular simulation workflows**. 34 + 35 +**Packaging** of the **library modules** allow **easy installation** and **run** in many different **infrastructures**: Desktop, VM, Cloud, HPC supercomputers, etc. 36 + 37 +An **adapter interoperability** layer allow the **control** of the workflow executions using different **workflow managers**. 38 + 39 +**Compatible workflow managers** cover very distinct areas: 40 + 41 +* **GUI, Interactive**: Jupyter Notebooks, Web servers* 42 +* **GUI, Drag & drop**: Galaxy, KNIME* 43 +* **HPC**: PyCOMPSs, Toil, CWLexec 44 + 45 +~* Work in progress 34 34 ))) 47 + 48 +[[image:https://mmb.irbbarcelona.org/biobb/assets/pages/media/pages/img/about/step3.png||height="290" style="float:left" width="290"]] 35 35 )))
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