/rcdk/man/gettotalcharge.Rd
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})}