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Computer enumeration of polyhexes using the compact naming approach
Author(s) -
Cioslowski J.
Publication year - 1987
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.540080617
Subject(s) - enumeration , fortran , code (set theory) , character (mathematics) , computer science , algorithm , theoretical computer science , computational science , mathematics , programming language , discrete mathematics , geometry , set (abstract data type)
The enumeration of polyhexes can be easily carried out by utilizing a compact name (CN) approach to code chemical structures. The Fortran program performing generation of benzenoid hydrocarbons with 1–10 rings is presented. The computed structures are divided into various classes according to their cata‐ or peri‐ as well and non‐ or radicaloid character. Use of the additive nodal increments (ANI) approach leads to algorithm producing representative samples of the polyhexes' sets which can be applicable in testing of various topological formulae.