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>

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

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

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