/rcdk/man/setproperty.Rd
Unknown | 36 lines | 36 code | 0 blank | 0 comment | 0 complexity | 94251814ef329b146d4191996167b038 MD5 | raw file
- \name{set.property}
- \alias{set.property}
- \title{
- Set A Property On A Molecule
- }
- \description{
- This function allows one to add a keyed property to a molecule. The
- key must be a string, but the value can be string, numeric or even an
- arbitrary Java object (of class \code{jobjRef})
- }
- \usage{
- set.property(molecule, key, value)
- }
- \arguments{
- \item{molecule}{A Java object of class \code{IAtomContainer}}
- \item{key}{A string naming the property}
- \item{value}{The value of the property. This can be character,
- integer, double or of class \code{jobjRef}}
- }
- \value{
- None
- }
- \examples{
- smiles <- 'c1ccccc1'
- mol <- parse.smiles(smiles)[[1]]
- set.property(mol, 'prop1', 23.45)
- set.property(mol, 'prop2', 'inactive')
- get.properties(mol)
- }
- \keyword{programming}
- \seealso{
- \code{\link{get.property}},
- \code{\link{get.properties}},
- \code{\link{remove.property}}
- }
- \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}