Chemical Structure Searching in Chemical Compound Graph Databases

In chemical informatics, the structure ofchemical compound can be represented as graphwith atoms as nodes and bonds as edges. Exactstructural graph matching (automorphism),exact substructure graph matching (subgraphisomorphism) and graph similarity searching areimportant research areas of chemicalinformatics. In this paper, we develop the systemfor efficient exact graph matching and graphsimilarity searching using the edge code. Thestructural information of chemical graph isgenerated as the edge code. To improve theprecision of exact graph matching, we use ournovel edge code index structure to find theautomorphic graph in the database. Forsimilarity searching, we utilize the fuzzy querysimilarity graph matching based on the edgecode to improve the computational speed.Finally, we conduct an extensive set ofexperiments on chemical compound database todemonstrate the efficiency of our approach forefficient exact graph matching and similaritysearching