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Linear notation for benzenoid aromatic hydrocarbons. Molecular similarity based on notation similarity
Authors:W. C. Herndon  A. J. Bruce
Affiliation:(1) Department of Chemistry, The University of Texas at El Paso, 79968 El Paso, Texas, USA
Abstract:Two succinct linear notation systems to encode the structure of polybenzenoid aromatic hydrocarbons are exemplified. Both notation systems use a labeled dual inner graph to represent the hydrocarbon. A molecular similarity index ranging from unity (identical molecules) to zero (completely different molecules) is defined based on a comparison of the linear notations for a pair of compounds. The similarity index procedure is applied to a correlation of the carcinogenic properties of the benzenoid hydrocarbons.
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