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Computer generation and identification of carcinogenic bay regions in benzenoid hydrocarbons
Author(s) -
Knop J. V.,
Szymanski K.,
Jeričević Ž.,
Trinajstić N.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230240
Subject(s) - planar , bay , identification (biology) , carcinogen , enumeration , chemistry , computer science , organic chemistry , mathematics , geology , combinatorics , biology , computer graphics (images) , ecology , oceanography
Abstract A computer‐oriented algorithm is developed for identification and enumeration of carcinogenic bay regions in benzenoid hydrocarbons. The results are reported for geometrically planar benzenoid systems up to ten fused rings. They fully agree with those obtained in a different way by Balasubramanian et al. The advantage of the proposed method is that we can display all planar benzenoid structures and identify the carcinogenic bays in each of them.