A Java tool for the management of chemical databases and similarity analysis based on molecular graphs isomorphism

Abstract

This paper describes a computational chemistry solution for the management of large chemical databases of molecules and the performing of isomorphism calculation for the analysis of database similarity and diversity. The system has been fully developed using Java language and it uses other free and standard Java library. The system allows to the user the building of databases of molecules, store information about the molecules, the matching among molecules using different isomorphism paradigms and the similarity/diversity analysis of databases through a wide number of similarity indices. © 2008 Springer-Verlag Berlin Heidelberg.