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/rcdk/man/getmol2formula.Rd

http://github.com/rajarshi/cdkr
Unknown | 31 lines | 30 code | 1 blank | 0 comment | 0 complexity | b7003142474268862a59b24cc884f1c4 MD5 | raw file
 1\name{get.mol2formula}
 2\alias{get.mol2formula}
 3\title{
 4	Parser a molecule to formula object.
 5}
 6\description{
 7	This function convert a molecule object to a formula object.
 8}
 9\usage{
10get.mol2formula(molecule, charge=0)
11}
12
13\arguments{
14  \item{molecule}{The molecule to be parsed.},
15  \item{charge}{The charge characterizing the molecule.},
16}
17\value{
18	Objects of class MolecularFormulaManipulator, from the \code{IMolecularFormulaManipulator} package
19}
20\examples{
21molecule <- parse.smiles("N")[[1]]
22convert.implicit.to.explicit(molecule)
23formula <- get.mol2formula(molecule,charge=0)
24}
25\keyword{programming}
26\seealso{
27  \code{\link{set.charge.formula}},
28  \code{\link{get.isotopes.pattern}},
29  \code{\link{isvalid.formula}}
30}
31\author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}