Part 1 - Loading and Saving

Sire is Python library that is designed to make it easier for you to build and manipulate molecular systems.

This tutorial assumes that you have installed sire following the instructions here., and have activated the Anaconda / miniconda Python environment into which Sire was installed.

Warning

This tutorial is written for sire version 2024.1.0 or higher. If you are using an older version then please upgrade.

• Importing sire
• Loading a molecule
• Simple indexing
• Saving a molecule
• Loading from multiple files
• Loading and saving trajectories
• Supported file formats