searchFormula: Find matches based on molecular formula

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

Description

Goes through database of choice (base database) and retrieves hits that have the molecular formula of interest.

Usage

searchFormula(formula, charge, outfolder, base.dbname)

Arguments

formula	Molecular formula (should be checked by enviPat::check_chemform first!)
charge	Charge of formula
outfolder	Which folder are your databases stored in?
base.dbname	Base database name (without .db suffix)

Value

Data table with compounds with this molecular formula and the other available information

See Also

SQLite rbindlist

Examples

 ## Not run: myFolder = tempdir()
 ## Not run: buildBaseDB(outfolder = myFolder, "lmdb", test = TRUE)
 ## Not run: searchFormula(formula = c("C7H11N3O2"), charge = 0,
 outfolder = myFolder, base.dbname = c("lmdb"))
## End(Not run)

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