ChemmineOB

DOI: 10.18129/B9.bioc.ChemmineOB  

This package is for version 3.17 of Bioconductor; for the stable, up-to-date release version, see ChemmineOB.

R interface to a subset of OpenBabel functionalities

Bioconductor version: 3.17

ChemmineOB provides an R interface to a subset of cheminformatics functionalities implemented by the OpelBabel C++ project. OpenBabel is an open source cheminformatics toolbox that includes utilities for structure format interconversions, descriptor calculations, compound similarity searching and more. ChemineOB aims to make a subset of these utilities available from within R. For non-developers, ChemineOB is primarily intended to be used from ChemmineR as an add-on package rather than used directly.

Author: Kevin Horan, Thomas Girke

Maintainer: Thomas Girke <thomas.girke at ucr.edu>

Installation

To install this package, start R (version "4.3") and enter:

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

BiocManager::install("ChemmineOB")

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("ChemmineOB")

 

HTML	R Script	ChemmineOB
PDF		Reference Manual
Text		NEWS
Text		INSTALL
Text		LICENSE

Details

biocViews	BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version	1.38.0
In Bioconductor since	BioC 2.13 (R-3.0) (10 years)
License	file LICENSE
Depends	R (>= 2.15.1), methods
Imports	BiocGenerics, zlibbioc, Rcpp (>= 0.11.0)
LinkingTo	BH, Rcpp, zlibbioc
Suggests	ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit
SystemRequirements	OpenBabel (>= 3.0.0) with headers (http://openbabel.org). Eigen3 with headers.
Enhances	ChemmineR(>= 2.13.0)
URL	https://github.com/girke-lab/ChemmineOB
Depends On Me
Imports Me	RMassBank
Suggests Me
Links To Me
Build Report

Package Archives

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

Source Package	ChemmineOB_1.38.0.tar.gz
Windows Binary	ChemmineOB_1.38.0.zip
macOS Binary (x86_64)	ChemmineOB_1.38.0.tgz
macOS Binary (arm64)
Source Repository	git clone https://git.bioconductor.org/packages/ChemmineOB
Source Repository (Developer Access)	git clone git@git.bioconductor.org:packages/ChemmineOB
Bioc Package Browser	https://code.bioconductor.org/browse/ChemmineOB/
Package Short Url	https://bioconductor.org/packages/ChemmineOB/
Package Downloads Report	Download Stats