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Bioconductor - ChemmineOB (development version)

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 (3.22)

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 ucr.edu>

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

To install this package, start R (version "4.5") and enter:


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

# The following initializes usage of Bioc devel
BiocManager::install(version='devel')

BiocManager::install("ChemmineOB")

For older versions of R, please refer to the appropriate Bioconductor release.

Documentation

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

browseVignettes("ChemmineOB")
Details biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization Version 1.47.2 In Bioconductor since BioC 2.13 (R-3.0) (11.5 years) License Artistic-2.0 Depends R (>= 2.15.1), methods Imports BiocGenerics, Rcpp (>= 0.11.0) System Requirements OpenBabel (>= 3.0.0) with headers (http://openbabel.org). Eigen3 with headers. URL https://github.com/girke-lab/ChemmineOB See More Package Archives

Follow Installation instructions to use this package in your R session.

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