Molecular Graph Canonicalization
Richard L. Apodaca · 2021
Many kinds of molecular encoding are used in cheminformatics, but all are based on the concept of a molecular graph. A molecular graph is a graph whose nodes and edges are augmented to capture information relevant to molecular structure. Generally speaking, atoms map to nodes and bonds map to edges. Comparing two graphs for equivalence turns out to be challenging compared to other kinds of comparisons.