Constructive enumeration of acyclic molecules

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Title:Constructive enumeration of acyclic molecules
Creators:
Kvasnička, Vladimír
Pospíchal, Jiří
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 56, 9, pp. 1777-1802

Abstract

Simple combinatorial theory of constructive enumeration of rooted trees and trees is suggested. As a byproduct of this approach very simple recursive formulae for numerical (i.e. nonconstructive) enumeration are obtained. The method may be simply generalized for (rooted) trees with edges evaluated by multiplicities and vertices evaluated by alphabetic – atomic symbols. In the process of constructive enumeration the (rooted) trees are represented by unambiguous linear code composed of valences of vertices, edge multiplicities, and atomic symbols assigned to vertices. The elaborated theory may serve as a simple algorithmic background of computer programs for contsructive enumeration of acyclic molecular structures containing heteroatoms and multiple bonds.

Title:Constructive enumeration of acyclic molecules
Creators:
Kvasnička, Vladimír
Pospíchal, Jiří
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:56
Number:9
Page Range:pp. 1777-1802
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19911777UNSPECIFIED
ID Code:5105
Item Type:Article
Deposited On:22 Feb 2010 11:30
Last Modified:22 Feb 2010 10:30

Citation

Kvasnička, Vladimír; Pospíchal, Jiří (1991) Constructive enumeration of acyclic molecules. Collection of Czechoslovak Chemical Communications, 56 (9). pp. 1777-1802. ISSN 0010-0765

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