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("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")| ChemmineOB | HTML | R Script |
| Reference Manual |
Details
| biocViews | BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization |
| Version | 1.47.1 |
| 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
| Suggests | ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit, codetools |
| Linking To | BH, Rcpp |
| Enhances | ChemmineR(>= 2.13.0) |
| Depends On Me | |
| Imports Me | |
| Suggests Me | MetMashR |
| Links To Me | |
| Build Report | Build Report |
Package Archives
Follow Installation instructions to use this package in your R session.
| Source Package | ChemmineOB_1.47.1.tar.gz |
| Windows Binary (x86_64) | |
| macOS Binary (x86_64) | ChemmineOB_1.47.1.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 |