When a molecular workflow needs a new tool: finding your way around SAMSON Apps

A molecular modeling task rarely stays in one tool for long. You may need to prepare a structure, run a calculation, inspect the result, and then repeat the process with a different method. When a workflow calls for functionality that is not already part of your routine, the first challenge is often knowing where to look—and whether you need an app, another kind of extension, or a development tool.

In SAMSON, apps are one way to add workflows to the platform. They can connect SAMSON to an external executable or web service, wrap existing code, or provide functionality built with the SAMSON Application Programming Interface (API). That makes “app” a useful starting point when you are looking for a workflow or capability, rather than a specific file format or editing tool.

Start with the workflow you want to complete

Before browsing, describe the task in practical terms. For example: “I need to run a workflow that uses an external program,” or “I want to add functionality based on existing code.” These descriptions map to the kinds of tasks apps can support, without assuming that every app works the same way.

Then open Home > Apps in SAMSON. SAMSON includes a set of apps by default, and more can be added from SAMSON Connect. If you are trying to locate a particular capability, start by checking the available apps and their descriptions rather than assuming that every workflow is built into the platform.

AutoDock Vina Extended App in SAMSON
An example app shown in the SAMSON documentation: AutoDock Vina Extended App.

Choose the right extension family

Not every addition to a molecular modeling workflow is an app. SAMSON also has other extension families, including editors, importers, and exporters. A simple way to narrow your search is to focus on what you need the extension to do:

  • Need a workflow or added functionality? Look at apps.
  • Need to bring data into SAMSON? Check importers.
  • Need to save or send data in another format? Check exporters.
  • Need tools for working with content in the interface? Explore editors.

This is a way to orient your search, not a claim that every extension fits into only one category. If you are unsure, the documentation for Extending SAMSON explains how extensions relate to the platform and how to add, remove, or develop them.

A practical search checklist

When evaluating whether an app might help, write down the step in your workflow that is currently difficult, what input that step starts with, and what result you need afterward. Then look for an app whose stated purpose matches that need. If the app connects to an external executable or web service, that connection is part of its role; if it wraps existing code or uses the SAMSON API, it may provide a different route to the desired workflow. The documentation page does not specify the requirements or behavior of individual apps, so check the information for the app itself before relying on it for a particular task.

If you are comparing extension types, the reference pages for editors, importers, and exporters can help you identify the right category. For Marketplace access and installed extensions, see SAMSON Connect.

Thinking about building an app?

If the capability you need is not available, SAMSON supports app development through its extension ecosystem. The app reference points developers to the documentation on generating SAMSON Extensions and the Documentation center. Those are better starting points for development than the user-facing app list.

Apps are most useful to think of as workflow additions: a way to connect SAMSON with other tools, reuse code, or add API-based functionality. Knowing where apps live—and how they differ from other extension families—can make the search for a missing piece in your modeling workflow more direct. Learn more in the SAMSON Apps reference.

Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get SAMSON at www.samson-connect.net.

Comments are closed.