searchRev: Reverse searching

In MetaDBparse: Annotate Mass over Charge Values with Databases and Formula Prediction

Description

Takes a SMILES structure and finds m/z values for all adducts and isotopes matching that structure.

Usage

searchRev(structure, ext.dbname = "extended", outfolder)

Arguments

structure	SMILES structure string
ext.dbname	Name of extended database (without .db), Default: 'extended'
outfolder	Which folder are your databases in?

Value

Data table with m/z values, additionally molecular formula, charge, adduct, isotope

See Also

SQLite

Examples

 ## Not run: myFolder = tempdir()
 ## Not run: buildBaseDB(outfolder = myFolder, "lmdb", test = TRUE)
 ## Not run: file.remove(file.path(myFolder, "extended.db"))
 ## Not run: data(adducts)
 ## Not run: data(adduct_rules)
 ## Not run: buildExtDB(outfolder = myFolder, base.dbname = "lmdb",
 silent=FALSE, adduct_table = adducts, adduct_rules = adduct_rules)
## End(Not run)
 ## Not run: searchRev("O=C(O)C(N)CC=1N=CN(C1)C", outfolder = myFolder)

MetaDBparse documentation built on May 3, 2021, 5:09 p.m.