PDBImages: A new, open-source macromolecular structure imaging pipeline

DA
David Armstrong
Fri, Aug 4, 2023 2:25 PM

**

Dear all,

The PDBe team, in collaboration with David Sehnal (NCBR, Masaryk
University, Czech Republic), has developed a new data pipeline for
generating images of macromolecular structures. The new tool, PDBImages,
provides more consistent and scalable visualisation for a range of
different macromolecular views.

The PDBImages software is built using Mol* (https://molstar.org/viewer),
a powerful, open-source software for interactive molecular visualisation
in the browser. It leverages a 'headless' version of Mol*, enabling it
to render images directly from the command line without a graphical
interface. The use of Mol* provides many benefits to the pipeline,
including the ease in generating images of large structures and the
output of Mol* state files to enable interactive visualisation directly
within the browser.

PDBImages reads atomic XYZ coordinates from PDBx/mmCIF or binaryCIF
files and constructs predefined views of the macromolecular structures.
For each of these views it then outputs the following files:

Image files (PNG format)
Mol* state files - these allow replication of the view within the
Mol* viewer
Metadata files (JSON format)

If you are interested in using the PDBImages tool, it is available as an
npm package (https://www.npmjs.com/package/pdb-images
https://www.npmjs.com/package/pdb-images), with the code also
available on GitHub (https://github.com/PDBeurope/pdb-images
https://github.com/PDBeurope/pdb-images).

Read more:
https://www.ebi.ac.uk/pdbe/news/pdbimages-new-open-source-macromolecular-structure-imaging-pipeline
https://www.ebi.ac.uk/pdbe/news/pdbimages-new-open-source-macromolecular-structure-imaging-pipeline*

--
David Armstrong
Outreach and Training Lead
PDBe
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD UK

** *Dear all,* * The PDBe team, in collaboration with David Sehnal (NCBR, Masaryk University, Czech Republic), has developed a new data pipeline for generating images of macromolecular structures. The new tool, PDBImages, provides more consistent and scalable visualisation for a range of different macromolecular views. The PDBImages software is built using Mol* (https://molstar.org/viewer), a powerful, open-source software for interactive molecular visualisation in the browser. It leverages a 'headless' version of Mol*, enabling it to render images directly from the command line without a graphical interface. The use of Mol* provides many benefits to the pipeline, including the ease in generating images of large structures and the output of Mol* state files to enable interactive visualisation directly within the browser. PDBImages reads atomic XYZ coordinates from PDBx/mmCIF or binaryCIF files and constructs predefined views of the macromolecular structures. For each of these views it then outputs the following files: * Image files (PNG format) * Mol* state files - these allow replication of the view within the Mol* viewer * Metadata files (JSON format) If you are interested in using the PDBImages tool, it is available as an npm package (https://www.npmjs.com/package/pdb-images <https://www.npmjs.com/package/pdb-images>), with the code also available on GitHub (https://github.com/PDBeurope/pdb-images <https://github.com/PDBeurope/pdb-images>). Read more: https://www.ebi.ac.uk/pdbe/news/pdbimages-new-open-source-macromolecular-structure-imaging-pipeline <https://www.ebi.ac.uk/pdbe/news/pdbimages-new-open-source-macromolecular-structure-imaging-pipeline>* -- David Armstrong Outreach and Training Lead PDBe European Bioinformatics Institute (EMBL-EBI) European Molecular Biology Laboratory Wellcome Trust Genome Campus Hinxton Cambridge CB10 1SD UK