/rcdk/man/gettotalcharge.Rd
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- \name{get.total.charge}
- \alias{get.total.charge}
- \alias{get.total.formal.charge}
- \alias{charge}
- \title{
- Get the Total Charges for the Molecule
- }
- \description{
- \code{get.total.charge} returns the summed partial charges for a molecule
- and \code{get.total.formal.charge} returns the summed formal charges. Currently,
- if one or more partial charges are unset, the function simply returns
- the sum of formal charges (via \code{get.total.formal.charge}). This is slightly
- different from how the CDK evaluates the total charge of a molecule (via
- AtomContainerManipulator.getTotalCharge()), but is in line with how OEChem
- determines net charge on a molecule.
- In general, you will want to use the \code{get.total.charge} function.
- }
- \usage{
- get.total.charge(molecule)
- get.total.formal.charge(molecule)
- }
- \arguments{
- \item{molecule}{A Java object of class \code{IAtomContainer}}
- }
- \value{
- A double value indicating the total partial charge or total formal
- charge
- }
- \keyword{programming}
- \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}