For molecular modelers who rely on Python scripts and packages to streamline workflows, a robust and efficient way to manage Python packages is essential. SAMSON, the integrative molecular design platform, offers a Python Package Manager that takes the hassle out of installing, managing, and uninstalling Python packages. Whether you’re integrating deep learning tools, bioinformatics libraries, or visualization packages, SAMSON has you covered.
Managing Python Packages Made Easy
Accessing the Python Package Manager in SAMSON is straightforward. Simply open the Python Console, navigate to Edit > Manage packages…, and you’ll find yourself in the Python Package Manager interface.
The Package Manager provides an intuitive environment where you can:
- View a list of installed packages and their versions.
- Install new packages by specifying their names or versions (e.g.,
package_name==1.2.3orpackage_name>=1.0). - Uninstall unnecessary packages.
Installing Python Packages
SAMSON’s Package Manager specializes in utilizing pip, the most commonly used Python package installer. Here’s how you can install a package:
- Open the Python Package Manager.
- Provide the name of the package you want to install. Optionally, specify the version or flags—just as you would in the command line (e.g.,
package_name --upgrade). - Click Install, and let SAMSON handle the rest.
Installing Local Python Packages
Need to work with local Python files? SAMSON allows you to install local packages with a few clicks. You can even choose the editable/develop mode, where Python dynamically reflects your code changes without requiring reinstallation. Simply provide the path to the local package, check the editable mode (if necessary), and click Install. This mode is particularly helpful for developers modifying a package’s source code.
Note
If you don’t plan on modifying the source code, it’s best to leave the editable mode unchecked.
Uninstalling Python Packages
To declutter your environment, uninstalling a package is as simple as providing its name in the Package Manager and clicking Uninstall.
Mac Users: A Quick Heads-Up
For macOS users, please note that packages installed in editable mode might not load during subsequent SAMSON launches. If this occurs, consider reinstalling the package in non-editable mode or registering directories with source files in sys.path. This ensures compatibility across sessions.
Warning
In case of issues on macOS, avoid using editable mode or follow the suggested workaround of adding paths to sys.path.
Why Use SAMSON for Package Management?
The Python Package Manager in SAMSON isn’t just about convenience—it’s about creating a seamless development environment where you can focus on your molecular modeling tasks rather than worrying about Python dependencies. With easy installation, local package support, and an intuitive interface, SAMSON ensures your scripts and tools are always ready to deploy.
To explore other features and unlock the full potential of Python in SAMSON, visit the official SAMSON documentation.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get SAMSON here.