| Abstract
| - After a short historic review, we briefly describe a new algorithm for constructive enumeration of polyhexand fusene hydrocarbons. In this process our algorithm also enumerates isomers and symmetry groups ofmolecules (which implies enumeration of enantiomers). Contrary to previous methods often based on theboundary code or its variants (which records orientation of edges along the boundary) or on the DASTcode, which uses a rigid dualist graph (whose vertices are associated with faces and edges with adjacencybetween 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 isby far the most time-consuming part of the process. It thus contributes to enumeration in chemistry, a topicstudied for over a century, and is useful in library making, QSAR/QSPR, and synthesis studies.
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