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… 

Effect of electronegative elements on the NMR chemical shift in some simple R-X organic compounds

Organic halides and other organic compounds that contain electronegative elements, have a strong chemical shift and a brilliant NMR spectrum will prevail. Relationship between 1 H, 13 C NMR chemical

Atomic electronegativity based on hardness and floating spherical gaussian orbital approach

Electronegativity (χ) is an important property of any chemical species as it helps to predict the pattern of physico-chemical interactions. In the present work, we have suitably studied this property

A Review on Property Estimation Methods and Computational Schemes for Rational Solvent Design: A Focus on Pharmaceuticals

This paper provides a review of the available literature on computational schemes for rational solvent design, with a focus on solvent extraction and crystallization (the two most common unit

Automatic Proof of Graph Nonisomorphism

Abstract.We describe automated methods for constructing nonisomorphism proofs for pairs of graphs. The proofs can be human-readable or machine-readable. We have developed an experimental

A Polynomial Time Algorithm for Graph Isomorphism

This paper proposes an algorithm that has polynomial complexity and constructively supplies the evidence that the graph isomorphism lies in P.

Polynomial Time Algorithm for Graph Isomorphism Testing

This paper describes used approach and iterative modification of an effective recursive algorithm for graph isomorphism testing that has polynomial time complexity for all graphs.



Computer Generation of Molecular Structures by the SMOG Program

The SMOG program for exhaustive and irredundant generation of chemical structures by the given molecular formula is described. The program makes use of the graph-theoretical Faradjev algorithm, which

Isomer discrimination by topological information approach

A comparative analysis of ten topological indices is made. No index is found to discriminate isomers uniquely. A combined topological index, named the superindex, consisting of a number of

The graph isomorphism disease

The present state of the art of isomorphism testing is surveyed, its relationship to NP-completeness is discussed, and some of the difficulties inherent in this particularly elusive and challenging problem are indicated.

Fast generation of regular graphs and construction of cages

In this paper an efficient algorithm to generate regular graphs with given number of vertices and vertex degree is introduced, based on orderly generation refined by criteria to avoid isomorphism checking and combined with a fast test for canonicity.

Combinatorial models and algorithms in chemistry. The expanded Wiener number—a novel topological index

An expanded form of the Wiener number is suggested for characterization of molecular graphs and structure‐property correlations. The simple, computer‐oriented method for counting of the novel index

An optimization of the procedure for the calculation of Hosoya's index

An optimized procedure for the calculation of Hosoya's topological index is presented. The procedure has been implemented in PASCAL. The described procedure could be simply modified for calculations

An Efficient Algorithm for Graph Isomorphism

It is shown that the re ordered graphs form a sufficiency condition for isomorphism; namely, if the reordered graphs are identical, then the given graphs are isomorphic.

Further annotated bibliography on the isomorphism disease

  • G. Gati
  • Mathematics
    J. Graph Theory
  • 1979
This annotated bibliography contains 32 papers on graph isomorphism not included in the bibliography of Read and Corneil, most of which discuss algorithms or their theoretical foundations. We include

The Art of Computer Programming, Volume I: Fundamental Algorithms, 2nd Edition

A container closure assembly for maintaining a sterile sealed container is provided having a ferrule having a top annular portion and a depending skirt portion for securing a resilient stopper for

Kombinatoryka dla programistów