Exporting Molecular Structures: From SAMSON to PDB, XYZ, and Beyond

One of the common challenges in molecular modeling is converting your molecular structures and visualizations into file formats suitable for sharing, publishing, or further analysis in other software. Whether you're preparing a structure for a publication, collaborating with teams using different tools, or archiving snapshots of your work, having a reliable method to export your data is essential.

This is where SAMSON Exporters come into play. Exporters in SAMSON are dedicated components that allow you to write content from your project into files, ranging from coordinate formats like PDB or XYZ, to rich visualization data.

What are SAMSON Exporters?

Exporters serve a focused purpose: getting your molecular structures, scenes, or measurements from the SAMSON workspace into external files. The platform includes several built-in exporters, but also gives you the flexibility to extend the list through SAMSON Connect.

Here are several scenarios where having the right exporter becomes critical:

  • Sharing with collaborators using software that requires specific formats like PDB for proteins or XYZ for quantum chemistry.
  • Submitting to public databases or uploading results to platforms that enforce file format standards.
  • Using external simulation or visualization software that integrates with formats SAMSON supports.

Supported Formats

SAMSON comes with support for a growing list of file formats suited to biomolecular modeling, computational chemistry, and materials science. From the broadly-used PDB (Protein Data Bank) format to XYZ (commonly used in quantum chemistry), the list of supported formats ensures compatibility across much of the modeling ecosystem.

And If You Need More…

Don't see the exporter you need? That doesn't mean you're stuck. There are two things you can do:

  1. Check SAMSON Connect — new extensions and exporters are frequently added by SAMSON or contributed by other users.
  2. If it’s still missing, reach out. User feedback helps shape future updates and you might simply be ahead of the curve with your request.

For Developers: Build Your Own Exporter

For users with development experience, SAMSON provides infrastructure to create custom exporters. By using the extension generator and reviewing the detailed guides in the Documentation Center, you can design exporters that generate outputs tailored to your specific pipeline, increasing reproducibility and flexibility.

This is particularly useful for specialized formats used in niche domains, or when integrating SAMSON into a broader automated modeling workflow.

To summarize, exporting your work from SAMSON doesn’t have to be a bottleneck. You have multiple built-in options, support for many formats, and the tools to develop your own exporters if needed.

Learn more by visiting the official Exporters documentation page here.

*Please note: SAMSON and all SAMSON Extensions are free for non-commercial use. To get SAMSON, visit https://www.samson-connect.net.

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