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Download fileAlgorithm5: A Technique for Fuzzy Similarity Clustering of Chemical Inventories
journal contribution
posted on 1996-11-21, 00:00 authored by Thompson N. Doman, John M. Cibulskis, Michael J. Cibulskis, Patrick Dale McCray, Dale P. SpanglerClustering of chemical inventories on the basis of
structural similarity has been shown to be useful in a
number of applications related to the utilization and enhancement of
those inventories. However, the widely-used Jarvis−Patrick clustering algorithm displays a number of
weaknesses which make it difficult to cluster
large databases in a consistent, satisfactory, and timely manner.
Jarvis−Patrick clusters tend to be either
too large and heterogeneous (i.e., “chained”) or too small and
exclusive (i.e., under-clustered), and the
algorithm requires time-consuming manual tuning. This paper
describes a computer algorithm which is
nondirective, in that it performs the clustering without manual tuning
yet generates useful clustering results.