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On the enumeration and generation of polyhex hydrocarbons
Author(s) -
Müller W. R.,
Szymanski K.,
Knop J. V.,
Nikolić S.,
Trinajstić N.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110208
Subject(s) - enumeration , planar , code (set theory) , tree (set theory) , combinatorics , computer science , mathematics , parallel computing , programming language , computer graphics (images) , set (abstract data type)
A novel efficient computer‐oriented approach, based on the DAST (dualist angle‐restricted spanning tree) code, is introduced for enumeration and generation of planar polyhex hydrocarbons. It is much faster than other approaches in the literature. The numbers of planar polyhex hydrocarbons with 14 hexagons are reported for the first time.