MetaDBparse (version 2.0.0)

build.MACONDA: Build MACONDA

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)
# }