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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |