DOI: 10.18129/B9.bioc.Rchemcpp    

This package is for version 3.9 of Bioconductor; for the stable, up-to-date release version, see Rchemcpp.

Similarity measures for chemical compounds

Bioconductor version: 3.9

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")):


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PDF R Script Rchemcpp
PDF   Reference Manual


biocViews Bioinformatics, CellBasedAssays, Clustering, DataImport, ImmunoOncology, Infrastructure, MicrotitrePlateAssay, Proteomics, Software, Visualization
Version 2.21.1
In Bioconductor since BioC 2.13 (R-3.0) (6 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
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Source Package Rchemcpp_2.21.1.tar.gz
Windows Binary Rchemcpp_2.22.0.zip
Mac OS X 10.11 (El Capitan) Rchemcpp_2.22.0.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/
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