MetaDBparse (version 2.0.0)

doBT: Run Biotransformer on SMILES.

Description

To predict enzymatic metabolite changes, you can enable Biotransformer processing in the base database creation. This runs the process on a given SMILES string.

Usage

doBT(
  smis = c("CCNC1=NC(=NC(=N1)Cl)NC(C)C"),
  jarloc,
  opts = "cyp450:2; phaseII:1",
  cl = 0,
  help = FALSE
)

Arguments

smis

SMILES string character vector

jarloc

Location of Biotransformer .jar file.

opts

-q command line options.

cl

parallel::makeCluster object.

help

Show help for opts only?

Value

Data table with metabolites of given SMILES and which reaction it pertains.

See Also

fread,rbindlist pblapply

Examples

# NOT RUN {
myFolder = tempdir()
# }
# NOT RUN {
btLoc = downloadBT(outfolder = myFolder)
# }
# NOT RUN {
doBT(smis = c("CCNC1=NC(=NC(=N1)Cl)NC(C)C"),
     jarloc = btLoc,
     opts = "cyp450:2; phaseII:1")
# }