/rcdk/man/setproperty.Rd
Unknown | 36 lines | 36 code | 0 blank | 0 comment | 0 complexity | 94251814ef329b146d4191996167b038 MD5 | raw file
1\name{set.property} 2\alias{set.property} 3\title{ 4 Set A Property On A Molecule 5} 6\description{ 7 This function allows one to add a keyed property to a molecule. The 8 key must be a string, but the value can be string, numeric or even an 9 arbitrary Java object (of class \code{jobjRef}) 10} 11\usage{ 12set.property(molecule, key, value) 13} 14\arguments{ 15 \item{molecule}{A Java object of class \code{IAtomContainer}} 16 \item{key}{A string naming the property} 17 \item{value}{The value of the property. This can be character, 18 integer, double or of class \code{jobjRef}} 19} 20\value{ 21 None 22} 23\examples{ 24smiles <- 'c1ccccc1' 25mol <- parse.smiles(smiles)[[1]] 26set.property(mol, 'prop1', 23.45) 27set.property(mol, 'prop2', 'inactive') 28get.properties(mol) 29} 30\keyword{programming} 31\seealso{ 32 \code{\link{get.property}}, 33 \code{\link{get.properties}}, 34 \code{\link{remove.property}} 35} 36\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}