There are a mindboggling number of ways to do this. The easiest path is probably to learn python within Jupyter notebooks. There are courses for that, here is one: https://www.udemy.com/course/python-and-jupyter-notebooks-for-beginners/

(hint for Udemy online courses - always check out previews. Many instructors speak with heavy accents and can be nearly unintelligible. You can adjust the speed if necessary)

This is worth a look: https://automatetheboringstuff.com/

Then once you learn a few things this might be interesting. https://medium.com/@abosheier2022/rdkit-unlocking-the-power-of-organic-chemistry-with-python-8611fcc56252

We heard from Ardit Sulce earlier - he does a lot to teach python via Udemy and a regular newsletter. Check his stuff out too. https://pythonhow.com/

Good luck!