Clustering chemical structures by singular value decomposition.
C++ C
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src
test_dir
.gitignore
LICENSE
README

README

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.