DOI: 10.18129/B9.bioc.ChemmineOB    

This is the development version of ChemmineOB; for the stable release version, see ChemmineOB.

R interface to a subset of OpenBabel functionalities

Bioconductor version: Development (3.8)

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>

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


To install this package, start R and enter:

if (!require("BiocManager"))
BiocManager::install("ChemmineOB", version = "devel")


To view documentation for the version of this package installed in your system, start R and enter:



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biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version 1.19.0
In Bioconductor since BioC 2.13 (R-3.0) (5 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 (
Enhances ChemmineR(>= 2.13.0)
Depends On Me
Imports Me
Suggests Me ChemmineR
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Source Package ChemmineOB_1.19.0.tar.gz
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Mac OS X 10.11 (El Capitan) ChemmineOB_1.19.0.tgz
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