Computer enumeration of polyhexes using the compact naming approach
Jerzy Ciosłowski · Journal of Computational Chemistry · 1987
Abstract 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.