Author 1
Name: Tina Kouri
Org: Colorado School of Mines
Country: United States
Email: tkouri@mines.edu
Author 2
Name: Dinesh Mehta
Org: Colorado School of Mines
Country: United States
Email: dmehta@mines.edu

Automated reaction mapping is an important tool in bioinformatics and cheminformatics. In cheminformatics it may be used for reaction rate analysis, reaction classification, and mechanism validation. In bioinformatics it may be used to check the consistency of biological databases or to analyze biological pathways. Our work focuses on improving the tools used for automated reaction mapping. 

A key step in automated reaction mapping is determining if two graphs are isomorphic. Previous chemical graph isomorphism algorithms have an exponential worst-case time complexity. We are working on developing random graph models to more accurately represent the chemical graphs than previous random graph models. We would like to use these models to develop and analyze a polynomial time randomized chemical graph isomorphism algorithm.