DOI: 10.18129/B9.bioc.Rchemcpp    

This package is deprecated. It will probably be removed from Bioconductor. Please refer to the package end-of-life guidelines for more information.

This package is for version 3.10 of Bioconductor. This package has been removed from Bioconductor. For the last stable, up-to-date release version, see Rchemcpp.

Similarity measures for chemical compounds

Bioconductor version: 3.10

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>

Citation (from within R, enter citation("Rchemcpp")):


To install this package, start R (version "3.6") and enter:

if (!requireNamespace("BiocManager", quietly = TRUE))


For older versions of R, please refer to the appropriate Bioconductor release.


PDF   Reference Manual


biocViews Bioinformatics, CellBasedAssays, Clustering, DataImport, ImmunoOncology, Infrastructure, MicrotitrePlateAssay, Proteomics, Software, Visualization
Version 2.24.0
In Bioconductor since BioC 2.13 (R-3.0) (6.5 years)
License GPL (>= 2.1)
Depends R (>= 2.15.0)
Imports Rcpp (>= 0.11.1), methods, ChemmineR
LinkingTo Rcpp
Suggests apcluster, kernlab
SystemRequirements GNU make
URL http://www.bioinf.jku.at/software/Rchemcpp
Depends On Me
Imports Me
Suggests Me
Links To Me
Build Report  

Package Archives

Follow Installation instructions to use this package in your R session.

Source Package
Windows Binary Rchemcpp_2.24.0.zip (32- & 64-bit)
Mac OS X 10.11 (El Capitan) Rchemcpp_2.24.0.tgz
Source Repository git clone https://git.bioconductor.org/packages/Rchemcpp
Source Repository (Developer Access) git clone git@git.bioconductor.org:packages/Rchemcpp
Package Short Url https://bioconductor.org/packages/Rchemcpp/
Package Downloads Report Download Stats

Documentation »


R / CRAN packages and documentation

Support »

Please read the posting guide. Post questions about Bioconductor to one of the following locations: