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Clustering chemical structures by singular value decomposition.
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This project contains source code and sample data for the program SVDClus, as described in the paper: 'An investigation of the use of spectral clustering for the analysis of molecular data' Sonny Gan, David A Cosgrove, Eleanor J Gardiner and Valerie J Gillet. Published in Journal of Chemical Information and Modelling http://dx.doi.org/10.1021/ci500480b. It's OpenAccess (thanks to Sheffield University for funding that) so anyone with an ACS account can read it. Please see the src directory for more details. SVDClus is licensed under the "New BSD" license, please see src/license.txt (or file LICENSE in this directory, a symbolic link to it) for details. File src/README contains information on building the program on a linux platform.