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/rcdk/man/gettotalcharge.Rd

http://github.com/rajarshi/cdkr
Unknown | 32 lines | 30 code | 2 blank | 0 comment | 0 complexity | 1f2b60e81e1b6a2e4263ce7cc4b5d285 MD5 | raw file
 1\name{get.total.charge}
 2\alias{get.total.charge}
 3\alias{get.total.formal.charge}
 4\alias{charge}
 5\title{
 6  Get the Total Charges for the Molecule
 7}
 8\description{
 9\code{get.total.charge} returns the summed partial charges for a molecule
10and \code{get.total.formal.charge} returns the summed formal charges. Currently,
11if one or more partial charges are unset, the function simply returns
12the sum of formal charges (via \code{get.total.formal.charge}). This is slightly
13different from how the CDK evaluates the total charge of a molecule (via
14AtomContainerManipulator.getTotalCharge()), but is in line with how OEChem
15determines net charge on a molecule.
16
17In general, you will want to use the \code{get.total.charge} function.
18}
19\usage{
20get.total.charge(molecule)
21get.total.formal.charge(molecule)
22}
23\arguments{
24  \item{molecule}{A Java object of class \code{IAtomContainer}}
25}
26\value{
27A double value indicating the total partial charge or total formal
28charge
29}
30\keyword{programming}
31
32\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}