Application of the electronegativity indices of organic molecules to tasks of chemical informatics |
| |
Authors: | M I Trofimov E A Smolenskii |
| |
Institution: | (1) N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninskii prosp., 119991 Moscow, Russian Federation |
| |
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.
Dedicated to Academician N. S. Zefirov on the occasion of his 70th birthday.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 2166–2176, September, 2005. |
| |
Keywords: | chemical informatics databases generation of graphs isomorphism of graphs computer chemistry recognition of chemical structures topological index electronegativity |
本文献已被 SpringerLink 等数据库收录! |
|