Fig. 6. Large-scale Task II.

a Histograms of fragment #, single atom fragment #, single ring fragment #, fused-ring fragment #, amino acid fragment # (all per molecule) from molecules generated by the RNN models or from the training data. b Histograms of specific amino acid number in each molecule generated by the RNNs or from the training data. c A peptide generated by the SM-RNN—MKLSTTGFAMGSLIVVEGT (right) and one generated by the SF-RNN—ERFRAQLGDEGSKEFVEEA (left). d Molecules generated by the SF-RNN and SM-RNN that are closest in Tanimoto similarity to colistin and vancomycin. The light gray shaded regions highlight differences from vancomycin.