by
Roberto Aringhieri
,
P. Hansen
,
F. Malucelli
,
Roberto Aringhieri
,
Pierre Hansen
,
Federico Malucelli
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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 [7] [8] 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. 1 Introduction. The enumeration of the alkane molecular family is a problem which has root in the nineteenth century. Alkanes are chemical compounds with identical molecular formulae and weights but differing at least in some physical and/or Corresponding author. Email: raringhieri@di.unipi.it 1 chemical properties leading to different structures. Alkanes belong in the general class of isomeric acyclic structures. The term isomerism and the definition of isomers were introduced in 1830 b...
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