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/rcdk/man/setproperty.Rd

http://github.com/rajarshi/cdkr
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})}