Similarity measures for chemical compounds

Bioconductor version: Development (3.0)

The Rchemcpp package implements the marginalized graph kernel and extensions, Tanimoto kernels, graph kernels, pharmacophore and 3D kernels suggested for measuring the similarity of molecules.

Author: Michael Mahr, Guenter Klambauer

Maintainer: Guenter Klambauer <klambauer at bioinf.jku.at>

To install this package, start R and enter:


To cite this package in a publication, start R and enter:



PDF R Script Rchemcpp
PDF   Reference Manual


biocViews Bioinformatics, CellBasedAssays, Clustering, DataImport, Infrastructure, MicrotitrePlateAssay, Proteomics, Software, Visualization
Version 2.3.0
In Bioconductor since BioC 2.13 (R-3.0)
License GPL (>= 2.1)
Depends R (>= 2.15.0)
Imports Rcpp (>= 0.11.1), methods, ChemmineR
Suggests apcluster, kernlab
System Requirements
URL http://www.bioinf.jku.at/software/Rchemcpp
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Package Downloads

Package Source Rchemcpp_2.3.0.tar.gz
Windows Binary Rchemcpp_2.3.0.zip (32- & 64-bit)
Mac OS X 10.6 (Snow Leopard) Rchemcpp_2.3.0.tgz
Mac OS X 10.9 (Mavericks)
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