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/rcdk/man/getproperty.Rd

http://github.com/rajarshi/cdkr
Unknown | 40 lines | 39 code | 1 blank | 0 comment | 0 complexity | d806a901ed11db1bf0593eb7ec664909 MD5 | raw file
 1\name{get.property}
 2\alias{get.property}
 3\alias{get.title}
 4\title{
 5  Get the Value of a Molecule Property
 6}
 7\description{
 8  This function retrieves the value of a keyed property that has
 9  previously been set on the molecule.
10  
11  The \code{get.title} function is simply a wrapper around
12  \code{get.property} that directly provides access to the molecule
13  title.
14}
15\usage{
16get.property(molecule, key)
17get.title(molecule)
18}
19\arguments{
20  \item{molecule}{A Java object of class \code{IAtomContainer}}
21  \item{key}{A string naming the property}
22}
23\value{
24 The value of the property is the key is found else NA. For
25  \code{get.title}, the title of the molecule if available otherwise NA
26}
27\examples{
28smiles <- 'c1ccccc1'
29mol <- parse.smiles(smiles)[[1]]
30set.property(mol, 'prop1', 23.45)
31set.property(mol, 'prop2', 'inactive')
32get.property(mol, 'prop1')
33}
34\keyword{programming}
35\seealso{
36 \code{\link{get.properties}},
37  \code{\link{set.property}},
38  \code{\link{remove.property}}
39}
40\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}