/rcdk/man/ops.Rd
http://github.com/rajarshi/cdkr · Unknown · 35 lines · 35 code · 0 blank · 0 comment · 0 complexity · 277fc26426936309d5c5e8dca98bb2ca MD5 · raw file
- \name{do.aromaticity}
- \alias{do.aromaticity}
- \alias{do.typing}
- \alias{do.isotopes}
- \title{
- Perform Aromaticity Detection, atom typing or isotopic configuration
- }
- \description{
- These methods can be used to perform aromaticity detection, atom
- typing or isotopic configuration on a molecule object. In general, when molecules are
- loaded via \code{\link{load.molecules}} these are performed by
- default. If molecules are obtained via \code{\link{parse.smiles}}
- these operations are not performed and so the user should call one or
- both of these methods to corrrectly configure a molecule.
- }
- \usage{
- do.aromaticity(molecule)
- do.typing(molecule)
- do.isotopes(molecule)
- }
- \arguments{
- \item{molecule}{The molecule on which the operation is to be
- performed. Should of class \code{jobjRef} with a \code{jclass}
- attribute of \code{IAtomContainer}}
- }
- \value{
- No return value. If the operations fail an exception is thrown and an
- error message is printed
- }
- \keyword{programming}
- \seealso{
- \code{\link{load.molecules}},
- \code{\link{parse.smiles}}
- }
- \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}