MetaDBparse (version 2.0.0)

iatom.to.smiles: Get SMILES from iatom container

Description

This function takes an rcdk iatomcontainer and returns SMILES

Usage

iatom.to.smiles(iatoms, smitype = "Canonical", silent = TRUE)

Arguments

iatoms

list of iatomcontainers

smitype

Which type of SMILES to export?, Default: 'Canonical'

silent

Suppress warnings?, Default: TRUE

Value

character vector of SMILES in the chosen format

See Also

get.smiles,smiles.flavors jcall

Examples

# NOT RUN {
 iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
 smi = iatom.to.smiles(iatom)
# }