Imagine you’re working with multiple molecular modeling tools—perhaps you’ve built a workflow using AutoDock Vina for docking studies, a custom Python script for data analysis, and a visualization tool to review results. Keeping everything in sync, managing data flow, and maintaining compatibility across platforms becomes a growing challenge. Many molecular modelers face this fragmentation on a daily basis.
This is where SAMSON Apps can significantly simplify your life. SAMSON, the integrative molecular design platform, is designed to help you centralize multiple modeling tasks in one environment, thanks to its app system.
Apps in SAMSON extend the platform with highly targeted features. A SAMSON App may:
- Act as a bridge to an external executable like AutoDock Vina or GROMACS.
- Wrap previously developed code so it can be used seamlessly in SAMSON’s interface.
- Offer new functionality using SAMSON’s comprehensive API.
With this modular architecture, you’re not locked into a specific set of tools. Instead, you’re empowered to build custom pipelines, combining native SAMSON features with integrated third-party software or your own code.
For example, consider the AutoDock Vina Extended App. Instead of running Vina from the command line, parsing log files manually, and then loading structures elsewhere for analysis, you can run and analyze docking simulations all inside SAMSON. The app not only manages input preparation and Vina execution, but also visualizes results within your working session.
Furthermore, SAMSON comes pre-installed with a set of default apps you can use right away. If you need more functionalities, you can add additional apps directly from SAMSON Connect, the official app store for the ecosystem. The installation process is integrated into the platform and doesn’t require complicated setups—making it ideal even for users without a background in software development.
For advanced users and developers, SAMSON fosters contribution and customization. If you’ve developed your own computational methods or want to integrate a specific external tool, you can write your own SAMSON Apps using the Extension Generator and SAMSON API. This makes it possible for research groups or labs to create internal apps that suit their precise workflows, while still benefiting from the common interface SAMSON provides.
Ultimately, SAMSON Apps help reduce context switching, lower setup time, and unify the molecular modeling experience across your computational tasks.
Learn more about SAMSON Apps in the official documentation.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON here.