Fig. 1
From: Randomized SMILES strings improve the quality of molecular generative models
Traversal of the molecular graph of Aspirin using three methods: a the canonical ordering of the molecule; b atom order randomization without RDKit restrictions; c Atom order randomization with RDKit restrictions of the same atom ordering as b. Atom ordering is specified with a number ranking from 1 to 13 for each atom and the arrows show the molecular graph traversal process. Notice that the atom ordering is altered in c, prioritizing the sidechains (red arrows) when traversing a ring and preventing SMILES substrings like c1cc(c(cc1))