girke-lab/ChemmineOB-release: R interface to a subset of OpenBabel functionalities

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.

Getting started

Package details

AuthorKevin Horan, Thomas Girke
Bioconductor views Cheminformatics
MaintainerKevin Horan <[email protected]>
Licensefile LICENSE
Version1.2.9
URL http://manuals.bioinformatics.ucr.edu/home/chemminer
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("devtools")
library(devtools)
install_github("girke-lab/ChemmineOB-release")
girke-lab/ChemmineOB-release documentation built on May 14, 2017, 10:55 a.m.