ChemmineOB

R interface to a subset of OpenBabel functionalities

Bioconductor version: 3.23 · Package version: 1.50.0

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.

Installation

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

BiocManager::install("ChemmineOB")

Details

Maintainer	Thomas Girke <thomas.girke@ucr.edu>
Author	Kevin Horan, Thomas Girke
License	Artistic-2.0
URL	https://github.com/girke-lab/ChemmineOB
System Requirements	OpenBabel (>= 3.0.0) with headers (http://openbabel.org). Eigen3 with headers.
Downloads rank	739
Source branch	RELEASE_3_23
biocViews	BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization

Documentation

ChemmineOB: Interface to a Subset of OpenBabel Functionalities

Download

Follow the installation instructions to use this package in your R session.

Source package	ChemmineOB_1.50.0.tar.gz
macOS binary (x86_64)	ChemmineOB_1.49.0.tgz

Dependencies

Depends: R (>= 2.15.1), methods

Imports: BiocGenerics, Rcpp (>= 0.11.0)

LinkingTo: BH, Rcpp

Suggests: ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit, codetools

Enhances: ChemmineR (>= 2.13.0)