PepTune is the first generative model for peptide Simplified Molecular Input Line Entry System (SMILES) sequences which encode a higher level of granularity and can capture three-dimensional chemical structures, including non-canonical and cyclic modifications. To evaluate the validity of our generated peptides, we develop a platform that can parse a SMILES sequence, determine if it translates to a valid peptide containing peptide bonds, translate the SMILES string into an amino acid sequence from a library of over 200 ncAAs from SwissSidechain, and generate a two-dimensional visualization of the peptide. Try it out yourself on HuggingFace.
related: Higher-Order Message Passing for Glycan Representation Learning