ChemmineR

DOI: 10.18129/B9.bioc.ChemmineR  

Cheminformatics Toolkit for R

Bioconductor version: Release (3.16)

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>

Installation

To install this package, start R (version "4.2") 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")

 

HTML	R Script	ChemmineR
PDF		Reference Manual
Text		README
Text		NEWS

Details

biocViews	BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version	3.50.0
In Bioconductor since	BioC 2.3 (R-2.8) (14.5 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, png, base64enc, DT, rsvg, jsonlite, stringi
LinkingTo	Rcpp, BH
Suggests	RSQLite, scatterplot3d, gplots, fmcsR, snow, RPostgreSQL, BiocStyle, knitr, knitcitations, knitrBootstrap, ChemmineDrugs, png, rmarkdown, BiocManager, bibtex
SystemRequirements	GNU make
Enhances	ChemmineOB
URL	https://github.com/girke-lab/ChemmineR
Depends On Me	ChemmineDrugs, eiR, fmcsR
Imports Me	bioassayR, CompoundDb, customCMPdb, eiR, fmcsR, MetID, RMassBank
Suggests Me	ChemmineOB
Links To Me
Build Report

Package Archives

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

Source Package	ChemmineR_3.50.0.tar.gz
Windows Binary	ChemmineR_3.50.0.zip (64-bit only)
macOS Binary (x86_64)	ChemmineR_3.50.0.tgz
macOS Binary (arm64)	ChemmineR_3.50.0.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/
Package Downloads Report	Download Stats