Although not tested here due to the lack of experimental data, the method developed here is able to natively handle any peptide scaffolds (e.g., macrocycles) and non-natural amino acids. Consequently, we believe that the method presented could serve as a foundation for further development of methods and protocols for optimizing peptides in closed-loop DMT environments. To ensure reproducibility and enable the extension of this work, the source code of Mobius is accessible under the Apache license at .