ChemmineOB
R interface to a subset of OpenBabel functionalities
Bioconductor version: 3.23 · Package version: 1.50.0
Other Bioconductor versions
devel is the development version; release is the current stable one.
3.24 (devel), 3.23 (release)
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.
Installation
if (!require("BiocManager", quietly = TRUE))
install.packages("BiocManager")
BiocManager::install("ChemmineOB")Details
| Maintainer | Thomas Girke <thomas.girke@ucr.edu> |
| Author | Kevin Horan, Thomas Girke |
| License | Artistic-2.0 |
| URL | https://github.com/girke-lab/ChemmineOB |
| System Requirements | OpenBabel (>= 3.0.0) with headers (http://openbabel.org). Eigen3 with headers. |
| Source branch | RELEASE_3_23 |
| Build report | Bioconductor build system, r-universe |
| biocViews | BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization |
| Package Short Url | https://bioconductor.org/packages/ChemmineOB/ |
Citation
From within R, enter citation("ChemmineOB"):
Kevin Horan, Thomas Girke. ChemmineOB: R interface to a subset of OpenBabel functionalities. doi:10.18129/B9.bioc.ChemmineOB, R package version 1.50.0, https://bioconductor.org/packages/ChemmineOB.
Generated from the package metadata; it may differ from the package's own citation.
Documentation
Download
Follow the installation instructions to use this package in your R session.
| Source package | ChemmineOB_1.50.0.tar.gz |
| macOS binary (x86_64) | ChemmineOB_1.49.0.tgz |
Dependencies
Depends: R (>= 2.15.1), methods
Imports: BiocGenerics, Rcpp (>= 0.11.0)
Suggests: ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit, codetools
Enhances: ChemmineR (>= 2.13.0)