MetaDBparse (version 2.0.0)

iatom.to.charge: Get formal charge from iatomcontainer

Description

This function takes iatomcontainer object and returns the formal charge.

Usage

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

Arguments

iatoms

list of rcdk iatomcontainers

silent

suppress warnings?, Default: TRUE

Value

Character vector of formal charges per iatomcontainer.

See Also

get.total.formal.charge jcall

Examples

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