ChemmineR

Cheminformatics Toolkit for R

Bioconductor version: Release (3.20)

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 "4.4") 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	3.58.0
In Bioconductor since	BioC 2.3 (R-2.8) (16 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, DrugSim2DR, DRviaSPCN
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_3.58.0.tar.gz
Windows Binary (x86_64)	ChemmineR_3.58.0.zip
macOS Binary (x86_64)	ChemmineR_3.58.0.tgz
macOS Binary (arm64)	ChemmineR_3.57.1.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/
Package Downloads Report	Download Stats