Russian Chemical Bulletin

, Volume 54, Issue 9, pp 2235–2246

Application of the electronegativity indices of organic molecules to tasks of chemical informatics

  • M. I. Trofimov
  • E. A. Smolenskii
Information

DOI: 10.1007/s11172-006-0105-6

Cite this article as:
Trofimov, M.I. & Smolenskii, E.A. Russ Chem Bull (2005) 54: 2235. doi:10.1007/s11172-006-0105-6

Abstract

An efficient structure filtration method for the operation with chemical databases containing information on the structures and properties of organic molecules was proposed. The technique involves the use of electronegativity indices for generation of identification keys and for isomorphism tests of the molecular graphs corresponding to the structural formulas. The test set for the method proposed included a total of 95,000,000 molecules containing up to sixty carbon atoms. Tests revealed a high discriminating capability of the electronegativity indices and high efficiency of the method for solving both general problems (recognition of chemical structures, chemical database management systems) and specific tasks (generation of molecular graphs, etc.) in chemical informatics.

Key words

chemical informatics databases generation of graphs isomorphism of graphs computer chemistry recognition of chemical structures topological index electronegativity 

Copyright information

© Springer Science+Business Media, Inc. 2005

Authors and Affiliations

  • M. I. Trofimov
    • 1
  • E. A. Smolenskii
    • 1
  1. 1.N. D. Zelinsky Institute of Organic ChemistryRussian Academy of SciencesMoscowRussian Federation