Many molecular modelers rely on scripting to streamline repetitive tasks and develop custom workflows. One common challenge, however, is finding a molecular modeling platform that allows direct execution of scripts — particularly Python scripts — without switching between environments. If you’ve ever wanted to read, edit, and run Python scripts directly in your modeling interface, SAMSON might be what you’re looking for.
SAMSON offers integrated support for Python scripting, enabling users to do much more than just visualize molecules. Through its built-in Code Editor, you can open, edit, save, and execute Python files (.py) all within the same environment used for molecular design.
What Can You Do with Python Scripts in SAMSON?
SAMSON’s support for Python scripts means you can:
- Automate workflows: Generate or modify molecular structures, apply simulations, and handle batch processes with ease.
- Customize functionalities: Extend the capabilities of your SAMSON environment with custom tools built using Python.
- Rapidly prototype ideas: Test algorithms and molecular design strategies in an interactive way without the need for compiling or writing C++ extensions.
Python Integration at a Glance
The .py file format is fully supported in SAMSON for:
- Reading: Open .py files to view or modify existing scripts.
- Writing: Save your scripts after editing or creating new ones.
- Execution: Run your code directly within SAMSON — no external interpreter or terminal needed.
The execution feature makes SAMSON a true integrated development environment for molecular modeling, especially for researchers and students who are already familiar with Python.
No Additional Installation Required
You don’t need to install anything extra to use Python scripting in SAMSON. The Code Editor is built into the main interface. To get started, simply open a .py file from the file menu or create a new script directly inside the editor.
Script Portability
One valuable feature of SAMSON is the ability to embed scripts directly into SAMSON Documents (SAM or SAMX formats). This makes it easier to share complete molecular projects with embedded tools or analyses, allowing collaborators to reproduce your work without separate files.
Why It Matters
Not all molecular modeling platforms offer unified script editing and execution. For modelers looking to write analysis tools, build extensions, or automate modeling tasks using Python, SAMSON’s integrated approach removes barriers and simplifies workflows.
To explore more about supported formats in SAMSON, visit the documentation page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.