Bioconductor version: Release (3.17)
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")
):
To install this package, start R (version "4.3") and enter:
if (!require("BiocManager", quietly = TRUE)) install.packages("BiocManager") BiocManager::install("ChemmineOB")
For older versions of R, please refer to the appropriate Bioconductor release.
To view documentation for the version of this package installed in your system, start R and enter:
browseVignettes("ChemmineOB")
HTML | R Script | ChemmineOB |
Reference Manual | ||
Text | NEWS | |
Text | INSTALL | |
Text | LICENSE |
biocViews | BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, Metabolomics, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization |
Version | 1.38.0 |
In Bioconductor since | BioC 2.13 (R-3.0) (10 years) |
License | file LICENSE |
Depends | R (>= 2.15.1), methods |
Imports | BiocGenerics, zlibbioc, Rcpp (>= 0.11.0) |
LinkingTo | BH, Rcpp, zlibbioc |
Suggests | ChemmineR, BiocStyle, knitr, knitrBootstrap, BiocManager, rmarkdown, RUnit |
SystemRequirements | OpenBabel (>= 3.0.0) with headers (http://openbabel.org). Eigen3 with headers. |
Enhances | ChemmineR(>= 2.13.0) |
URL | https://github.com/girke-lab/ChemmineOB |
Depends On Me | |
Imports Me | RMassBank |
Suggests Me | |
Links To Me | |
Build Report |
Follow Installation instructions to use this package in your R session.
Source Package | ChemmineOB_1.38.0.tar.gz |
Windows Binary | ChemmineOB_1.38.0.zip |
macOS Binary (x86_64) | ChemmineOB_1.38.0.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 |
Old Source Packages for BioC 3.17 | Source Archive |
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