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How similar is a molecule to another? An electron density measure of similarity between two molecular structures
Author(s) -
Carbó Ramon,
Leyda Luis,
Arnau Mariano
Publication year - 1980
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.560170612
Subject(s) - measure (data warehouse) , similarity (geometry) , matching (statistics) , electron density , molecule , similarity measure , computational chemistry , electron , chemical physics , chemistry , statistical physics , physics , computer science , quantum mechanics , mathematics , data mining , artificial intelligence , image (mathematics) , statistics
A matching measure between two molecular structures based on density functions is described. Some examples related with an alarm pheromone activity are given; the results encourage the possible use of similarity density concepts in molecular engineering.