Groupe d’études et de recherche en analyse des décisions

G-2002-17

A Survey and New Results on Computer Enumeration of Polyhex and Fusene Hydrocarbons

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After a short historic review, we briefly describe a new algorithm for constructive enumeration of polyhex and fusene hydrocarbons. In this process our algorithm also enumerates isomers and symmetry groups of molecules (which implies enumeration of enantiomers). Contrary to previous methods often based on the boundary code or its variants (which records orientation of edges along the boundary) or on the DAST code, which uses a rigid dualist graph (whose vertices are associated whith faces and edges with adjacency between them), the proposed algorithm proceeds in two phases. First inner dual graphs are enumerated; then molecules obtained from each of them by specifying angles between adjacent edges are obtained. Favorable computational results are reported. The new algorithm is so fast that output of the structures is by far the most time-consuming part of the process. It thus contributes to enumeration in chemistry, topic studied since over a century, and useful in library making, QSAR/QSPR and synthesis studies.

, 25 pages

Ce cahier a été révisé en décembre 2002