allow for max_active=#(variables in constraint) in n_choose_k_constraints_as_bounds()

experimental-design / bofire

Experimental design and (multi-objective) bayesian optimization.

https://experimental-design.github.io/bofire/

BSD 3-Clause "New" or "Revised" License

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allow for max_active=#(variables in constraint) in n_choose_k_constraints_as_bounds() #304

Closed Osburg closed 10 months ago

Osburg commented 10 months ago

This PR fixed an error occuring in the edge case of an NChooseKConstraint w/ max_active=#(variables in NChooseKConstraint). In this case no additional restrictions to the bounds have to be made.

jduerholt commented 10 months ago

Hi @Osburg, thank you very much for the fix! The failing tests are due to a new rdkit version, which has been fixed by @simonsung06 and is now merged into main. Can you just merge the current main into this PR, then the tests should be successful.