Fig. 1

Example of Vancomycin processing. A First, the primary bonds mapping searches the most common bonds between NRP monomers within the molecule. This process results in the mapping of two pairs of adjacent bonds that cannot be targeted simultaneously since it would isolate some atoms. To avoid that all the possible combinations only including one of the neighboring bonds are computed. B Then, rBAN retrieves the substructures resulting from each combination and it matches them against the monomer database. A coverage score is given to each combination based on the number of atoms that could be annotated. C In this case, any of the results has a full coverage, so the algorithm proceeds to the secondary bonds search of the structure with the highest score. D The breakage of a carbon-carbon bond results in the full mapping of the peptide