For molecular modelers, handling diverse file formats is a frequent challenge. Each research project may involve combining datasets from multiple tools that use distinct types of files—a situation that can quickly become frustrating. If you’ve worked with a critical file format that SAMSON doesn’t yet support, you might have asked yourself, “Is there anything I can do about this?” Fortunately, the answer is yes.
This post explores how you can expand SAMSON’s capabilities by adding custom file format support, ensuring compatibility with your specific tools and workflows. Whether you need to import an unconventional format or export data to a specialized tool, SAMSON empowers you to do so effectively.
Why Add Custom Formats?
SAMSON already supports a comprehensive list of common molecular modeling formats. From importing molecular structures as PDBs, XYZs, or GROMACS files, to handling 3D geometries like OBJ and glTF, this platform covers many use cases. However, research is dynamic, and new formats often emerge. Customized importers and exporters prevent you from being locked into using fewer tools just because of file type constraints.
How SAMSON Enables Customization
SAMSON’s architecture is modular, which means users can create custom importers and exporters through SAMSON Extensions. These extensions allow you to define how external file formats integrate into SAMSON—whether for molecules, trajectories, meshes, or other types of data.
Comprehensive documentation provides step-by-step guidance to help you through the process. Two starting points stand out:
- Importers: Learn how to create an importer to allow SAMSON to recognize and read your desired file format.
- Exporters: Find out how to build an exporter to enable SAMSON to save data into a specific format that meets your project’s needs.
Development: Where to Start
SAMSON offers a variety of developer resources, starting with its Extension Generator tool. By following the instructions in the Extension Generator guide, you can set up the development environment and begin implementing your custom solution.
You’ll also find helpful resources in the Documentation Center. It provides technical details and examples on structuring extensions, debugging your work, and testing files to ensure they function correctly in SAMSON.
Collaborate with the Community
If coding your own extension feels daunting, or you simply want to explore other options, the SAMSON Connect Forum is a great place to share your needs. The SAMSON team actively engages with users, and your feedback might help shape the software itself. You can request new formats for SAMSON to support in upcoming releases.
Final Thoughts
SAMSON is designed to evolve with your research needs, and its support for extensions makes it an ideal platform for long-term molecular modeling workflows. By adding custom importers and exporters, you remove barriers between tools, ensuring that your diverse datasets seamlessly integrate with your work. For more information about adding new formats to SAMSON, you can visit the original documentation page here.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON at this link.