Thank you for the links, I did not know we could do computation with... chemistry! As I'm not familiar with that, I do not understand everything. Can you point me to a list of the interactions of your system?
Formality indeed looks promising. I still have a lot to learn about EAL in order to forge my opinion, but maybe it is the "sweet spot". For example, Formality does not need a GC, whereas Éole does, which is time consuming. On the other hand, Éole (if it works) is completely general. But then, not being "completely general" isn't necessary a problem, and Formality seems to do very well.
Please note that Éole is not proven yet, and I'm looking for counter examples that might settle the case. I will actually be happy if someone "break" the system!