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: 3.0

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: Kevin Horan <khoran at cs.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 Cheminformatics, Software
Version 1.4.1
In Bioconductor since BioC 2.13 (R-3.0)
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 http://manuals.bioinformatics.ucr.edu/home/chemminer
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_1.4.1.tar.gz
Windows Binary ChemmineOB_1.4.1.zip (32- & 64-bit)
Mac OS X 10.6 (Snow Leopard) ChemmineOB_1.4.1.tgz
Mac OS X 10.9 (Mavericks) ChemmineOB_1.4.1.tgz
Browse/checkout source (username/password: readonly)
Package Downloads Report Download Stats

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