Efektivni algoritmy pro vyhledavani shodnych molekul a jejich aplikace

Bc. Karol Kružel

Master's thesis

Effective algorithms for searching of identical molecules and their application

Abstract:

This master thesis is focused on searching of isomorphic molecules. Molecules are in computers usually represented in form of molecular graphs. While this structure is feasible for further processing it has a disadvantage of possibly ambiguous indexing of atoms in represented molecule. This work starts with definition of all required terms and then the problem of graph isomorphism is briefly described. Possible solutions of such as bruteforce approach, backtracking and its further optimization using equivalence classes of graph vertices are listed and their expected performance is briefly described. Implementation part of this work contains description of design and implementation of the IMF tool – software allowing detection of isomorphic molecules as well as managing a database of molecular data.

Keywords

molecular graph, graph isomorphism, isomorphism detection, molecule visualization, Java, Jmol, Swing, MySQL

Language used: English

Date on which the thesis was submitted / produced: 23. 5. 2008

Thesis defence

• Date of defence: 2. 7. 2008
• Supervisor: doc. RNDr. Radka Svobodová Vařeková, Ph.D.
• Reader: doc. RNDr. Pavel Matula, Ph.D.

Masaryk University

Faculty of Informatics

Master programme / field:
Applied Informatics / Applied Informatics