Topological Chemograph Analysis Theory As a Promising Approach to the Simulation Modeling of the Quantum-Mechanical Properties of Molecules: Part I. On the Generation of Feature Descriptions of Molecules.

Autor: Torshin, I. Yu., Rudakov, K. V.
Zdroj: Pattern Recognition & Image Analysis; Oct2021, Vol. 31 Issue 4, p800-810, 11p
Abstrakt: A problem-oriented theory has been developed for the approximate calculations of quantum-mechanical properties on the basis of data on the chemical structure of molecules. Correspondences between the descriptions of molecules in quantum mechanics and the developed theory have been shown. The methods have been formulated for the generation of multilevel feature descriptions for molecules, i.e., "initial" features based on the locally complete invariants of chemographs and "synthetic" features based on additive algorithms for the formation of information matrices of the algebraic approach. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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