build.MACONDA: Build MACONDA

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

Description

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

Usage

build.MACONDA(outfolder, testMode = FALSE, conn, apikey)

Arguments

outfolder	Which folder to save temp files to?
testMode	run in test mode? Only parses first ten compounds
conn	Connection to extended database (MaConDa writes directly to there due to anomalous adducts)
apikey	ChemSpider API key

Value

data table with parsed database

See Also

str_match download.file,unzip fread pbapply SQLite dbDisconnect fn

Examples

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

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