New J Chem Ed on a Digital Skills course

[m-rivera]

Hi Everyone,

I've just come across this J Chem Educ where instructors at the Institute of Chemical Research of Catalonia show their beginner Python course for 1st year PhD students. Here's the paper and the repo. It might be a good inspiration for our network!

Some takeaways from me:

• Interesting that they seemingly target their whole PhD cohort with content that becomes quite specialised (e.g. RDKit and ASE).
• They use Notebooks + Deepnote (an online host) + a Docker image as a default environment. It sounds sensible if you're going to require slightly unpredictable libraries to install.
• The skills hierarchy is nicely presented and thought-provoking. It's interesting that you have to first go through data analysis before you reach any modelling. For undergrads, the skills would look very different.

Happy reading!

[arm61]

Do you think we should contact them to see if they would like to contribute their material?

[m-rivera]

Oops, this got caught in my spam filter!

Yes, I think that would be great. I'll reach out and see what they think about their repo being linked on our page.

[arm61]

These was also this recent paper that highlighted pythoninchemistry (https://doi.org/10.1038/s43588-024-00708-2).

[m-rivera]

Very nice to see! The way they frame it, we are not stepping on each others' toes with ESCIP.

We can take inspiration from their website:
https://escip.io/notebooks/chem/chem.html

Although the topics they cover are also broadly graduate level and definitely more on the modelling side than on the data analysis side.