MetaDBparse (version 2.0.0)

iatom.to.formula: Get molecular formula from iatomcontainer

Description

This function takes iatomcontainer object and returns the molecular formula.

Usage

iatom.to.formula(iatoms, silent = TRUE)

Arguments

iatoms

list of rcdk iatomcontainers

silent

suppress warnings?, Default: TRUE

Value

Character vector of formulas per iatomcontainer.

See Also

get.mol2formula jcall

Examples

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