DOI: 10.18129/B9.bioc.ChemmineR    

Cheminformatics Toolkit for R

Bioconductor version: Release (3.6)

ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures.

Author: Y. Eddie Cao, Kevin Horan, Tyler Backman, Thomas Girke

Maintainer: Thomas Girke <thomas.girke at>

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


To install this package, start R and enter:

## try http:// if https:// URLs are not supported


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biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version 2.30.2
In Bioconductor since BioC 2.3 (R-2.8) (9.5 years)
License Artistic-2.0
Depends R (>= 2.10.0), methods
Imports rjson, graphics, stats, RCurl, DBI, digest, BiocGenerics, Rcpp (>= 0.11.0), ggplot2, grid, gridExtra
LinkingTo Rcpp, BH
Suggests RSQLite, scatterplot3d, gplots, fmcsR, snow, RPostgreSQL, BiocStyle, knitr, knitcitations, knitrBootstrap, ChemmineOB(>= 1.3.8), ChemmineDrugs, png, rmarkdown
SystemRequirements GNU make
Enhances ChemmineOB
Depends On Me ChemmineDrugs, eiR, fmcsR, PGPC
Imports Me bioassayR, BioMedR, eiR, fmcsR, Rchemcpp, Rcpi
Suggests Me ChemmineOB
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Source Package ChemmineR_2.30.2.tar.gz
Windows Binary (32- & 64-bit)
Mac OS X 10.11 (El Capitan) ChemmineR_2.30.2.tgz
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