ChemmineR

This is the released version of ChemmineR; for the devel version, see ChemmineR.

Cheminformatics Toolkit for R

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DOI: 10.18129/B9.bioc.ChemmineR

Bioconductor version: Release (3.22)

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 ucr.edu>

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

Installation

To install this package, start R (version "4.5") and enter:


if (!require("BiocManager", quietly = TRUE))
 install.packages("BiocManager")
BiocManager::install("ChemmineR")

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

Documentation

To view documentation for the version of this package installed in your system, start R and enter:

browseVignettes("ChemmineR")

ChemmineR HTML R Script

Reference Manual PDF

README Text

NEWS Text

Need some help? Ask on the Bioconductor Support site!

Details

biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization

Version 3.62.0

In Bioconductor since BioC 2.3 (R-2.8) (17 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, png, base64enc, DT, rsvg, jsonlite, stringi

System Requirements GNU make

URL https://github.com/girke-lab/ChemmineR

Suggests RSQLite, scatterplot3d, gplots, fmcsR, snow, RPostgreSQL, BiocStyle, knitr, knitcitations, knitrBootstrap, ChemmineDrugs, png, rmarkdown, BiocManager, bibtex, codetools

Linking To Rcpp, BH

Enhances ChemmineOB

Depends On Me eiR, fmcsR, ChemmineDrugs

Imports Me bioassayR, CompoundDb, customCMPdb, eiR, fmcsR, MetID, RMassBank, chemodiv

Suggests Me ChemmineOB, xnet

Links To Me

Build Report Build Report

Package Archives

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

Source Package ChemmineR_3.62.0.tar.gz

Windows Binary (x86_64)

macOS Binary (x86_64) ChemmineR_3.62.0.tgz

macOS Binary (arm64) ChemmineR_3.62.0.tgz

Source Repository git clone https://git.bioconductor.org/packages/ChemmineR

Source Repository (Developer Access) git clone git@git.bioconductor.org:packages/ChemmineR

Bioc Package Browser https://code.bioconductor.org/browse/ChemmineR/

Package Short Url https://bioconductor.org/packages/ChemmineR/

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