lgtm! just a heads up about this warning: <img width="953" height="625" alt="image" src="https://github.com/user-attachments/assets/c69207a8-4aa6-4afc-a86f-693bbd89503c" /> _Originally posted by @atravitz in https://github.com/OpenFreeEnergy/kartograf/pull/135#pullrequestreview-3816952450_
