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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>

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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.
Enhances ChemmineR(>= 2.13.0)
Depends On Me
Imports Me
Suggests Me ChemmineR
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Package Source ChemmineOB_1.6.1.tar.gz
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