To install this package, start R and enter:

source("http://bioconductor.org/biocLite.R")
biocLite("ChemmineOB")

In most cases, you don't need to download the package archive at all.

ChemmineOB

 

R interface to a subset of OpenBabel functionalities

Bioconductor version: Release (3.1)

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")):

Installation

To install this package, start R and enter:

source("http://bioconductor.org/biocLite.R")
biocLite("ChemmineOB")

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   README
Text   NEWS
Text   LICENSE

Details

biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version 1.6.1
In Bioconductor since BioC 2.13 (R-3.0) (2 years)
License file LICENSE
Depends R (>= 2.15.1), methods
Imports BiocGenerics, zlibbioc, Rcpp (>= 0.11.0)
LinkingTo BH, Rcpp
Suggests ChemmineR, BiocStyle, knitr, knitcitations, knitrBootstrap
SystemRequirements OpenBabel (>= 2.3.1) with headers. http://openbabel.org
Enhances ChemmineR(>= 2.13.0)
URL https://github.com/girke-lab/ChemmineOB
Depends On Me
Imports Me
Suggests Me ChemmineR
Build Report  

Package Archives

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

Package Source ChemmineOB_1.6.1.tar.gz
Windows Binary ChemmineOB_1.6.1.zip (32- & 64-bit)
Mac OS X 10.6 (Snow Leopard) ChemmineOB_1.6.1.tgz
Mac OS X 10.9 (Mavericks) ChemmineOB_1.6.1.tgz
Subversion source (username/password: readonly)
Git source https://github.com/Bioconductor-mirror/ChemmineOB/tree/release-3.1
Package Short Url http://bioconductor.org/packages/ChemmineOB/
Package Downloads Report Download Stats

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