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/rcdk/man/getprops.Rd

http://github.com/rajarshi/cdkr
Unknown | 33 lines | 33 code | 0 blank | 0 comment | 0 complexity | ace272ff2531107823c1418fa0e2a2a7 MD5 | raw file
 1\name{get.properties}
 2\alias{get.properties}
 3\title{
 4Get All Property Values of a Molecule
 5}
 6\description{
 7	Returns a list of all the properties of a molecule. The names
 8	of the list are set to the property names
 9}
10\usage{
11get.properties(molecule)
12}
13\arguments{
14  \item{molecule}{A Java object of class \code{IAtomContainer} or \code{IMolecule}}
15}
16\value{
17A list of the property values, with names equal to the property
18names. NULL property values are returned as NA
19}
20\examples{
21smiles <- 'c1ccccc1'
22mol <- parse.smiles(smiles)[[1]]
23set.property(mol, 'prop1', 23.45)
24set.property(mol, 'prop2', 'inactive')
25get.properties(mol)
26}
27\keyword{programming}
28\seealso{
29 \code{\link{get.property}},
30  \code{\link{set.property}},
31  \code{\link{remove.property}}
32}
33\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}