CHEMTECH

May 1997

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Copyright © 1997 by the American Chemical Society.

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Table 1. Effect of clustering technique on cluster sizes

	Largest clusters

Technique	Number of clusters	1st	2nd	3rd	Mean	Median	Number of singletons
Jarvis-Patrick	8	46	8	6	1.81	2.5	3
Hierarchical	9	16	13	11	3.59	6	0

Values were calculated in Selector using the steric component of inertially-oriented molecular fields for CONCORD structures for compounds from the data set of Mannhold et al. (19). For the hierarchical technique, the complete linkage method was used.

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