Writing Python scripts for molecular modeling often involves switching between documentation, coding environments, and visualization tools. For researchers and students working with complex simulations, simple tasks—like transforming atoms or building interfaces—can become time-consuming due to repetitive coding and context switching.
SAMSON AI offers an efficient remedy: the /script command. This powerful feature allows users to describe what they want to do in plain English, and receive ready-to-run Python code that integrates directly with the SAMSON platform.
Natural Language In, Python Out
Instead of starting from scratch, you can let SAMSON AI generate Python scripts tailored to your needs. Whether you want to manipulate structures, analyze data, or build graphical interfaces, you simply describe your goal using a command starting with /script.
For example:
/script select all atoms and translate them in the z direction by 1 angstrom./script create a GUI that lets me enter a distance in angstrom, with a 'Move' button./script compute the gyration radius of the receptor.
The result? Scripts that use the SAMSON Python API and are ready to run, test, or further adapt—saving hours of coding.
Seamless Integration with Visual Workflows
Imagine needing to move a selected group of atoms slightly to test their interaction with a docking site. Rather than writing a script line-by-line, just ask:
/script move the current selection by 0.5 angstrom along x.
SAMSON AI will generate Python code that achieves this instantly within the SAMSON environment. This flexibility speeds up iteration and lets you focus more on the science, rather than on syntax.
Build Interfaces On the Fly
If you’re prototyping tools or teaching molecular modeling, SAMSON AI can help construct simple GUIs using Python. A command like:
/script create a GUI that lets me choose a chain and color it red.
will return a working example complete with buttons and event handling.
Extend and Combine
Scripts generated via /script are compatible with other Python modules, including those for machine learning or structure prediction. You can also refine them further by interacting with the SAMSON Python API directly.
This feature is especially helpful in educational settings, rapid prototyping, or when exploring unfamiliar commands—it removes the pressure to “get the syntax right” on the first try.
Learn More
If you’d like to explore this functionality, visit the documentation for SAMSON AI here:
https://documentation.samson-connect.net/users/latest/samson-ai
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.