Chemical Tree Enumeration Algorithms

Aringhieri, R. and Hansen, P. and Malucelli, Federico (1999) Chemical Tree Enumeration Algorithms. Technical Report del Dipartimento di Informatica . Università di Pisa, Pisa, IT.

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Abstract

The need to generate graphs representing chemical structures suggested the use of computer and as a consequence the delevopment of efficient enumerating algorithms. This paper considers the isomeric acyclic structures enumeration focusin on the alkane molecular family. Two new algorithms based on Reverse Search are presented. The main concern of this paper is to highlight the importance of the asymptotic complexity and running time behaviour in the analysis of enumeration algorithms.

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