build.MCDB: Build MCDB

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

Description

Parses the MCDB, returns data table with columns compoundname, description, charge, formula and structure (in SMILES)

Usage

build.MCDB(outfolder, testMode = FALSE)

Arguments

outfolder	Which folder to save temp files to?
testMode	run in test mode? Only parses first ten compounds

Value

data table with parsed database

See Also

download.file,unzip getURL readHTMLTable,xmlValue,xmlEventParse rbindlist pboptions connections str_match

Examples

## Not run: build.MCDB(outfolder = tempdir(), testMode = TRUE)
## Not run: build.MCDB(outfolder=tempdir(), testMode=TRUE)

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