Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method

Varin, T., Bureau, R., Mueller, C. and Willett, P. (2009) Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method. Journal of Molecular Graphics and Modelling, 28 (2). pp. 187-195. ISSN 1093-3263

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Copyright, Publisher and Additional Information: © 2009 Elsevier. This is an author produced version of a paper subsequently published in Journal of Molecular Graphics and Modelling. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: Clustering method; Distance coefficient; Energy clustering; Fingerprint; Fragment substructure; Joint between-within distance; Minimum variance clustering method; Soergel coefficient; Szekely–Rizzo clustering method; Ward's clustering method
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Miss Anthea Tucker
Date Deposited: 27 Jan 2010 16:49
Last Modified: 08 Feb 2013 16:59
Published Version: http://dx.doi.org/10.1016/j.jmgm.2009.06.006
Status: Published
Publisher: Elsevier
Refereed: Yes
Identification Number: 10.1016/j.jmgm.2009.06.006

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Filename: Willett_10328.pdf

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