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/rcdk/man/getlargestcomp.Rd

http://github.com/rajarshi/cdkr
Unknown | 30 lines | 29 code | 1 blank | 0 comment | 0 complexity | c68d50d6c6b27024016e817af764ba5b MD5 | raw file
 1\name{is.connected}
 2\alias{get.largest.component}
 3\alias{is.connected}
 4\title{
 5Get the Largest Component in a Disconnected Molecule
 6}
 7\description{
 8These methods allow one to check whether a molecule is fully connected or
 9else retrieve the largest disconnected component
10}
11\usage{
12get.largest.component(mol)
13is.connected(mol)
14}
15\arguments{
16  \item{mol}{A \code{jObjRef} representing an IAtomContainer object}
17}
18\value{
19For \code{get.largest.component}, if the input molecule has more than one disconnected component, the 
20largest is returned. Otherwise, the molecule itself is returned.
21
22For \code{is.connected}, TRUE if the molecule is fully connected, FALSE otherwise
23}
24\examples{
25m <- parse.smiles("CC.CCCCCC.CCCC")[[1]]
26largest <- get.largest.component(m)
27length(get.atoms(largest)) == 6
28}
29\keyword{programming}
30\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}