Creating Python scripts to manipulate molecular models can be time-consuming, especially if you’re learning the SAMSON API or trying to prototype quickly. Fortunately, SAMSON AI introduces a useful shortcut: the /script command. This feature allows SAMSON AI to generate Python scripts based on natural language prompts—making molecular script writing much more approachable.
Let’s say you want to move all atoms along the z-axis by 1 angstrom. Instead of digging into documentation and figuring out the correct API calls, you can simply enter:
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/script select all atoms and translate them in the z direction by 1 angstrom. |
SAMSON AI will automatically generate a Python script that does exactly that. You can then execute or adjust the script as needed. This capability is not only fast—it’s especially helpful in experimental workflows or when you’re learning to script in SAMSON.
Why It Matters
Many molecular modelers want to automate repetitive tasks, build GUIs, or analyze structural properties—but not everyone is comfortable with Python scripting or has the time to search for the right functions. The /script command solves this by letting you describe your goal in plain English and receive a functioning Python script in return.
Need a custom GUI component? Try:
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/script create a GUI that lets me enter a distance in angstrom, with a 'Move' button. |
Trying to analyze your structure?
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/script compute the gyration radius of the receptor. |
Even if you’re already proficient with the SAMSON API, this command can help you prototype faster and reduce context switching between documentation and your modeling workflow.
Practical Scenarios
- Quick Iterations: Generate and test several variations of a script without writing all the boilerplate code yourself.
- Learning Tool: Study the Python code SAMSON AI generates to understand how to work with nodes, models, selections, and visual elements.
- Combining Modules: Integrate SAMSON scripting with other Python libraries for tasks like machine learning or trajectory analysis, using the AI as a code generation assistant.
Things to Keep in Mind
SAMSON AI uses GPT-5 (in the Professional Plan), which makes it quite knowledgeable, but it may not always generate perfect or efficient code. Review the output scripts before relying on them in critical workflows. This is especially important if you’re integrating external modules or handling sensitive data.
Also, while the /script command covers a wide range of functionality, not every advanced operation may be supported yet. You can still use the generated script as a starting point and refine it yourself.
For more examples and technical information on the /script command and other features, you can consult the SAMSON AI documentation.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.