A new descriptor for structure-property and structure-activity correlations.
We consider an improvement of a multiple regression analysis (MRA) for the correlation of boiling points of alcohols using descriptors that involve a variable part. In the search for the best descriptors based on weighted paths we came upon a novel molecular descriptor, the use of which was apparently overlooked in the past. The novel descriptor counts paths of length three; however, only those associated with an oxygen atom are counted.
Randić
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M
Department of Mathematics and Computer Science, Drake University, Des Moines, Iowa 50311, USA.
Basak
S C
SC