/rcdk/man/ops.Rd
Unknown | 35 lines | 35 code | 0 blank | 0 comment | 0 complexity | 277fc26426936309d5c5e8dca98bb2ca MD5 | raw file
1\name{do.aromaticity} 2\alias{do.aromaticity} 3\alias{do.typing} 4\alias{do.isotopes} 5\title{ 6Perform Aromaticity Detection, atom typing or isotopic configuration 7} 8\description{ 9These methods can be used to perform aromaticity detection, atom 10typing or isotopic configuration on a molecule object. In general, when molecules are 11loaded via \code{\link{load.molecules}} these are performed by 12default. If molecules are obtained via \code{\link{parse.smiles}} 13these operations are not performed and so the user should call one or 14both of these methods to corrrectly configure a molecule. 15} 16\usage{ 17do.aromaticity(molecule) 18do.typing(molecule) 19do.isotopes(molecule) 20} 21\arguments{ 22 \item{molecule}{The molecule on which the operation is to be 23 performed. Should of class \code{jobjRef} with a \code{jclass} 24 attribute of \code{IAtomContainer}} 25} 26\value{ 27 No return value. If the operations fail an exception is thrown and an 28 error message is printed 29} 30\keyword{programming} 31\seealso{ 32 \code{\link{load.molecules}}, 33 \code{\link{parse.smiles}} 34} 35\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}