COMPARISON AND ENUMERATION OF CHEMICAL GRAPHS

Tatsuya Akutsu, Hiroshi Nagamochi
2013 Computational and Structural Biotechnology Journal  
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
more » ... t 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.
doi:10.5936/csbj.201302004 pmid:24688697 pmcid:PMC3962186 fatcat:lj6f3cmaybhunhcjr3662o3lry