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

  title={Application of the electronegativity indices of organic molecules to tasks of chemical informatics},
  author={Michael I. Trofimov and Evgenii A. Smolenskii},
  journal={Russian Chemical Bulletin},
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… Expand
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