ChemmineOB

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

All versions

3.24 (devel), 3.23 (release), 3.22, 3.21, 3.20, 3.19, 3.18, 3.17, 3.16, 3.15, 3.14, 3.13, 3.12, 3.11, 3.10, 3.9, 3.8, 3.7, 3.6, 3.5, 3.4, 3.3, 3.2, 3.1, 3.0, 2.14, 2.13

R interface to a subset of OpenBabel functionalities

Bioconductor version: Release (3.23)

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>

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

Kevin Horan, Thomas Girke. ChemmineOB: R interface to a subset of OpenBabel functionalities. doi:10.18129/B9.bioc.ChemmineOB, R package version 1.50.0, https://bioconductor.org/packages/ChemmineOB.

Generated from the package metadata; it may differ from the package's own citation.

Installation

To install this package, start R (version "4.6") 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")

ChemmineOB	HTML	R Script
Reference Manual	PDF
NEWS	Text
INSTALL	Text
LICENSE	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	1.50.0
In Bioconductor since	BioC 2.13 (R-3.0) (13 years)
License	Artistic-2.0
Depends	R (>= 2.15.1), methods
Imports	BiocGenerics, Rcpp (>= 0.11.0)
System Requirements	OpenBabel (>= 3.0.0) with headers (http://openbabel.org). Eigen3 with headers.
URL	https://github.com/girke-lab/ChemmineOB

Suggests	ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit, codetools
Linking To	BH, Rcpp
Enhances	ChemmineR (>= 2.13.0)
Depends On Me
Imports Me
Suggests Me
Links To Me
Build Report	Build Report, r-universe

Package Archives

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

Source Package	ChemmineOB_1.50.0.tar.gz
Windows Binary (x86_64)
macOS Binary (big-sur-x86_64)	ChemmineOB_1.49.0.tgz
macOS Binary (sonoma-arm64)
Source Repository	git clone https://git.bioconductor.org/packages/ChemmineOB
Source Repository (Developer Access)	git clone git@git.bioconductor.org:packages/ChemmineOB
Package Short Url	https://bioconductor.org/packages/ChemmineOB/
Package Downloads Report	Download Stats