ABSTRACT
In order to extract useful knowledge from big biological data, it is essential that the data be analyzed using computers, which requires that the data be mathematically modeled. In the areas of chemistry and biology, graph representations are frequently used for computational analyses. In particular, a graph is very suitable to represent the structure of a chemical compound. The structural formula of a chemical compound can be represented by a graph, where an atom is regarded as a vertex and a chemical bond is regarded as an edge. A graph representation of a structural formula can be applied to the computation of the similarity of compounds, the combinatorial enumeration of structural isomers, synthetic design, etc.
