Fig. 4

Electronegativity regions for three molecules from the test set along with their corresponding predicted segmentation. The SMILES strings for the compounds are CCCCCCCC1CCCC1 = O, C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6 = CC(= O)OC6)OC(= O)C)O)C)C)OC)O and c1c(cc(c(c1N(= O) = O)O)N(= O) = O)N(= O) = O respectively