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CompoundDb
This package is for version 3.20 of Bioconductor; for the stable, up-to-date release version, see CompoundDb.
Creating and Using (Chemical) Compound Annotation Databases
Bioconductor version: 3.20
CompoundDb provides functionality to create and use (chemical) compound annotation databases from a variety of different sources such as LipidMaps, HMDB, ChEBI or MassBank. The database format allows to store in addition MS/MS spectra along with compound information. The package provides also a backend for Bioconductor's Spectra package and allows thus to match experimetal MS/MS spectra against MS/MS spectra in the database. Databases can be stored in SQLite format and are thus portable.
Author: Jan Stanstrup [aut] ORCID iD ORCID: 0000-0003-0541-7369 , Johannes Rainer [aut, cre] ORCID iD ORCID: 0000-0002-6977-7147 , Josep M. Badia [ctb] ORCID iD ORCID: 0000-0002-5704-1124 , Roger Gine [aut] ORCID iD ORCID: 0000-0003-0288-9619 , Andrea Vicini [aut] ORCID iD ORCID: 0000-0001-9438-6909 , Prateek Arora [ctb] ORCID iD ORCID: 0000-0003-0822-9240
Maintainer: Johannes Rainer <johannes.rainer at eurac.edu>
citation("CompoundDb")):
Installation
To install this package, start R (version "4.4") and enter:
if (!require("BiocManager", quietly = TRUE))
install.packages("BiocManager")
BiocManager::install("CompoundDb")
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("CompoundDb")
Details
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Follow Installation instructions to use this package in your R session.