mloss.org Rchemcpphttp://mloss.orgUpdates and additions to RchemcppenTue, 10 Sep 2013 09:10:13 -0000Rchemcpp 1.99.0http://mloss.org/software/view/443/<html><p>The Rchemcpp package is part of the CRAN project. The functionality of Chemcpp (http://chemcpp.sourceforge.net/html/index.html) is provided in R, that is the computation of similarities between molecules by kernel functions. </p> <p>The following kernels are implemented: the marginalized graph kernel between labeled graphs, extensions of the marginalized kernel, Tanimoto kernels, graph kernels based on tree patterns, kernels based on pharmacophores for 3D structure of molecules. </p> <p>Input are molecules provided in the SDF format (MOL format) and output is a numeric kernel matrix. This kernel matrix easily be used in R for clustering and prediction tasks, like the prediction of toxicity or biological activity of a given molecule. </p></html>Michael Mahr, Guenter KlambauerTue, 10 Sep 2013 09:10:13 -0000http://mloss.org/software/rss/comments/443http://mloss.org/software/view/443/support vector machinegraphkernelskernel methodsgraph kernelsmoleculesgraph kernelgraph similarityalgorithm