CompoundDb

Creating and Using (Chemical) Compound Annotation Databases

Bioconductor version: 3.23 · Package version: 1.16.0

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.

if (!require("BiocManager", quietly = TRUE))
    install.packages("BiocManager")

BiocManager::install("CompoundDb")