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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 (3.19)

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 "4.4") 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")
ChemmineOB HTML R Script
Reference Manual PDF
NEWS Text
INSTALL Text
LICENSE Text

Details

biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version 1.41.1
In Bioconductor since BioC 2.13 (R-3.0) (10.5 years)
License file LICENSE
Depends R (>= 2.15.1), methods
Imports BiocGenerics, zlibbioc, 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
Suggests ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit
Linking To BH, Rcpp, zlibbioc
Enhances ChemmineR(>= 2.13.0)
Depends On Me
Imports Me RMassBank
Suggests Me
Links To Me
Build Report Build Report

Package Archives

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

Source Package ChemmineOB_1.41.1.tar.gz
Windows Binary ChemmineOB_1.41.1.zip
macOS Binary (x86_64) ChemmineOB_1.41.1.tgz
macOS Binary (arm64)
Source Repository git clone https://git.bioconductor.org/packages/ChemmineOB
Source Repository (Developer Access) git clone git@git.bioconductor.org:packages/ChemmineOB
Bioc Package Browser https://code.bioconductor.org/browse/ChemmineOB/
Package Short Url https://bioconductor.org/packages/ChemmineOB/
Package Downloads Report Download Stats