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


Reference Manual	PDF

Need some help? Ask on the Bioconductor Support site!

Details

biocViews	BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version	1.47.0
In Bioconductor since	BioC 2.13 (R-3.0) (11.5 years)
License	Artistic-2.0
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

Suggests	ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit, codetools
Linking To	BH, Rcpp, zlibbioc
Enhances	ChemmineR(>= 2.13.0)
Depends On Me
Imports Me
Suggests Me
Links To Me
Build Report	Build Report

Package Archives

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

Source Package
Windows Binary (x86_64)
macOS Binary (x86_64)
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
Package Short Url	https://bioconductor.org/packages/ChemmineOB/
Package Downloads Report	Download Stats