Package: ChemmineOB
Type: Package
Title: R interface to a subset of OpenBabel functionalities
Date: 2026-3-12
Version: 1.50.0
Author: Kevin Horan, Thomas Girke
Maintainer: Thomas Girke <thomas.girke@ucr.edu>
Suggests: ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager,
        rmarkdown,RUnit,codetools
Imports: BiocGenerics, Rcpp (>= 0.11.0)
Description: 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.
License: Artistic-2.0
Depends: R (>= 2.15.1), methods
SystemRequirements: OpenBabel (>= 3.0.0) with headers
        (http://openbabel.org). Eigen3 with headers.
Enhances: ChemmineR (>= 2.13.0)
URL: https://github.com/girke-lab/ChemmineOB
biocViews: Cheminformatics, BiomedicalInformatics, Pharmacogenetics,
        Pharmacogenomics, MicrotitrePlateAssay, CellBasedAssays,
        Visualization, Infrastructure, DataImport, Clustering,
        Proteomics, Metabolomics
VignetteBuilder: knitr
LinkingTo: BH, Rcpp
Config/pak/sysreqs: libeigen3-dev libopenbabel-dev
Repository: Bioconductor 3.23
Date/Publication: 2026-04-28 12:38:05 UTC
RemoteUrl: https://github.com/bioc/ChemmineOB
RemoteRef: RELEASE_3_23
RemoteSha: 8e4b568a598077ed1baf926ad38268cb84971a56
NeedsCompilation: yes
Packaged: 2026-07-04 01:14:49 UTC; root