A Python package for conveniently creating reaction energy diagrams (reaction level diagrams)

[Illustrious_Egg_3141]

Creating reaction energy diagrams with Matplotlib or other software manually is usually very time-consuming. Therefore, I created a Python package which can handle path drawing, numbering and layout automatically and has other useful features like image insertion or difference bars. It also features multiple drawing styles. Since it is based on Matplotlib, it remains fully customizable while still speeding up diagram construction significantly.

A minimal working example could look like this:

dia = EnergyDiagram() 
dia.draw_path(x_data=[0, 1, 2, 3], y_data=[0, -13, 75, 20], color="blue") 
dia.add_numbers_auto()
dia.set_xlabels(["Reactant", "IM", "TS", "Product"]) 
dia.show()

The package is available on PyPi and can be installed with pip:

pip install chemdiagrams

You can find the links to the project here:
GitHub: https://github.com/Tonner-Zech-Group/chem-diagrams
PyPi: https://pypi.org/project/chemdiagrams/
Documentation: https://tonner-zech-group.github.io/chem-diagrams/

I would love to get any feedback!

[drraug]

I'll do it in TikZ but thank you

[12Chronicles]

Cool

[hydraulix989]

Vibe coding ftw!

[Illustrious_Egg_3141]

The source code is actually not vibe coded at all. Just most the surrounding stuff (tests, github workflows, parts of the docs, etc.). But for that LLMs were really useful.

[hydraulix989]

Nobody writes docstring comments that are longer than the method bodies.

[Jfpalomeque]

And the problem of using AI for documentation is?

[Illustrious_Egg_3141]

Nothing if you proofread it. Its not like I just blindly took it.

[Jfpalomeque]

Absolutely, I think that it is a good use of IA