Working across multiple tools is part of everyday life for many molecular modelers. Whether you’re running simulations, analyzing structures, or working with docking engines like AutoDock Vina, jumping between interfaces and formats can slow down workflows and increase the chance of mistakes.
SAMSON, the integrative molecular design platform, offers a way to streamline this process through its app framework. If you’ve ever wanted to make your own work tools speak directly to SAMSON, this feature might be exactly what you’ve been missing.
What Is a SAMSON App?
In SAMSON, apps are modular components that add specific functionalities to the platform. These can be simple wrappers that connect SAMSON to external web services, executables, or in-house tools you’ve already developed.
Apps are not limited to predefined functions—they can implement entirely new workflows based on the SAMSON API. This makes apps ideal for integrating your existing computational pipelines directly into a visual, interactive modeling environment.
Why This Matters
Running external processes often means saving molecular systems in a specific format, launching a program separately, waiting for results, then importing those results back into a modeling tool. For workflows that need to be repeated or shared across teams, this is a friction point.
With SAMSON apps, these processes can be bundled into a single, unified interface—increasing reproducibility and saving time. For example, the AutoDock Vina Extended App embeds molecular docking capabilities directly into SAMSON, letting users set up, run, and analyze results in one place.
Developing Your Own Apps
If you have your own simulation engine, scoring function, or analysis script, you can integrate it into SAMSON by creating a SAMSON Extension. The development process is supported by detailed developer documentation and starts with the Extension Generator, which helps scaffold your codebase.
Apps can access and modify molecular data in SAMSON, provide custom interfaces, and use the rendering engine. You are essentially creating a bridge between your tool and SAMSON’s 3D, collaborative modeling environment.
Where to Begin
- Start by reviewing the Extension Generator to create a project structure.
- Use the Documentation center to explore API references and tutorials.
Explore and Install More Apps
In addition to creating your own tools, you can explore and add available apps from the SAMSON Connect platform. There, you’ll find extensions covering tasks from quantum chemistry to molecular dynamics and machine learning.
To access apps inside SAMSON:
- Go to Home > Apps
- Select and manage the available apps
This modular structure lets you build a personalized toolkit within SAMSON, blending your preferred methods with shared community resources.
To learn more about integrating and using apps in SAMSON, visit the official documentation page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.