Workshop notebooks
Interactive notebooks in edit mode - you can modify and experiment with the code. Note that these live in your browser so make sure to save the outputs somewhere on your computer if you want to keep them!
Note on notebooks
Python notebooks are often taught to beginners who want to learn coding. Perhaps the most common ones are Jupyter Notebooks. In this course, we use marimo for two main reasons: (1) they use reactive execution, meaning there is no hidden state if you execute them in "wrong" order; (2) they are simple Python files, making them better suited for version control with GitHub. There are ways of fixing those issues with Jupyter and you are more than welcome to experiment with other platforms in your spare time.
For these workshop we use Web Assembly (WASM) technology - meaning that the notebooks run in your local browser. If you clear cookies/cache, you will lose the work. For real-world application (including lab reports), I would recommend installing marimo with uv. For more advanced tasks, like using the popular cheminformatics package RDKit you would need a local installation too, as they do not work with WASM.
Acknowledgements
Some of the content is inspired or borrowed from excellent external resources, mainly Scientific Computing for Chemist with Python and Data-driven Chemistry at the University of Edinburgh. Please have a look at their websites for more examples, they are all excellent!