Fig. 2

Detailed description of peptide 2D/3D generation from sequence. a Main components of the monomer dictionary used to define each BILN component and to allow the generation of peptide bonds between them. In addition, the monomer atoms are named according to the IUPAC convention. b Example of a peptide with a non-natural amino acid and the 2D depiction of the RDKit molecular object with modified peptide bond dihedrals to minimize overlapping atoms. c Scheme showing the prediction of the secondary structure of the example peptide in (b), the addition of restrained distances into the RDKit bound matrix, and the subsequent prediction of the most probable conformer using the ETKDGv3 method