This tutorial will take you through most aspects of running, understanding, analysing and customising Sire. The tutorial is designed to be run through in order.
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. You can test this by starting python and typing
>>> import sire as sr
sire imports without error, then everything is working.
If you can’t import
sire, or have any other problems, then
please ask for support.
- Part 1 - Loading and Saving
- Part 2 - Indexing and Searching
- Part 3 - Molecular Properties
- Part 4 - Measurement, Trajectories and Movement
- Part 5 - Creating and Editing Molecules