When a molecular workflow needs one more tool

A molecular modeling workflow rarely stops at opening a structure. You may need to inspect a density map, change how a model is displayed, run a calculation, or export the result in a particular format. When the tools you need are not already part of your setup, the challenge is finding a way to add them without rebuilding your entire workflow.

SAMSON is designed to be extended with modules called SAMSON Extensions. Extensions can provide different kinds of functionality, so it helps to identify the task you need to solve before searching for a tool. An extension might contain an app, an editor, an importer or exporter, a visual model, an interaction model, or a state updater. These are different parts of a workflow, not interchangeable names for the same thing.

Start with the task, not the tool name

If your problem is getting data into SAMSON, look for an importer, which parses files. If you need to save document content to a file, an exporter is the relevant category. For example, the documentation describes PDB and XYZ importers or exporters as possible examples.

If you want to change what you see in the viewport, consider a visual model. Visual models can provide representations such as protein secondary structure, an electron-density isosurface, or a volume rendering of an electrostatics field. If instead you need to manipulate a document through mouse or keyboard actions, an editor may be a better fit. Examples include selection, structure deformation, rigid-body transforms, or creating a nanotube model.

For calculations and simulations, two other categories are useful to distinguish. Interaction models compute energies and forces; state updaters advance states during simulations. The documentation gives spring, elastic network, and extended Hückel models as interaction-model examples, and minimization, Monte Carlo, and molecular dynamics methods as state-updater examples.

Find and add an extension

To browse available options, sign in to SAMSON Connect and open the Marketplace. Choose extensions that match the task you identified. The first time SAMSON starts, it downloads a set of extensions included by default; you can add more later through SAMSON Connect.

Once an app is installed, the documentation says you can start it from Home > Apps or search for it in the Find everything box at the top of SAMSON. Editors are available in the left-side menu of the viewport. These entry points can help you check whether an extension fits naturally into the way you already work.

Examples of SAMSON Extensions

When the right extension does not exist

If your workflow depends on existing code or a specialized method that is not available as an extension, SAMSON also provides an SDK for developing extensions. The SDK supports creating apps, editors, force fields, and services, among other possibilities. The documentation notes that templates and SDK features can help accelerate development, while SAMSON handles areas such as visualization and data management. If you only need to automate a workflow inside SAMSON, scripting may be an alternative to building a compiled extension.

Extensions can also be distributed through SAMSON Connect. The documentation describes options to offer extensions for free or through subscriptions, including different monthly or yearly tiers. This can be useful when a research group or developer wants to share a tool with a defined audience.

The practical takeaway: describe the bottleneck first—file handling, interaction, visualization, calculation, or automation—then look for the extension type that addresses it. To explore the available extension categories and development options, learn more in the SAMSON documentation.

Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get SAMSON.

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