title: Comparison and enumeration of chemical graphs.
abstract: Chemical compounds are usually represented as graph structured data in computers. In this review article, we overview several graph classes relevant to chemical compounds and the computational complexities of several fundamental problems for these graph classes. In particular, we consider the following problems: determining whether two chemical graphs are identical, determining whether one input chemical graph is a part of the other input chemical graph, finding a maximum common part of two input graphs, finding a reaction atom mapping, enumerating possible chemical graphs, and enumerating stereoisomers. We also discuss the relationship between the fifth problem and kernel functions for chemical compounds.
authors.affiliation: Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho, Uji, Kyoto 611-0011, Japan.
authors.forename: Tatsuya
authors.initials: T
authors.lastname: Akutsu
authors.affiliation: Graduate School of Informatics, Kyoto University, Yoshida, Kyoto 606-8501, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Nagamochi
keywords: kernel methods; maximum common subgraph; stereoisomers; structural isomers; unique naming