PageRenderTime 17ms CodeModel.GetById 14ms app.highlight 1ms RepoModel.GetById 1ms app.codeStats 0ms

/rcdk/man/evaldesc.Rd

http://github.com/rajarshi/cdkr
Unknown | 40 lines | 38 code | 2 blank | 0 comment | 0 complexity | d39448c01dab5e3baab51c885028d91a MD5 | raw file
 1\name{eval.desc}
 2\alias{eval.desc}
 3\title{
 4  Evaluate a Molecular Descriptor
 5}
 6\description{
 7  The CDK implements a number of descriptors divided into three main
 8  groups - atomic, molecular and bond. This method evaluates the
 9  specified molecular  descriptor(s) for a molecule
10}
11\usage{
12eval.desc(molecules, which.desc, verbose=FALSE)
13}
14\arguments{
15  \item{molecules}{A single \code{IAtomContainer} object or a  \code{list} of references to CDK
16  \code{IAtomContainer} objects}
17  \item{which.desc}{The fully qualified class name of the descriptor
18  to evaluate or a vector such names}
19  \item{verbose}{If TRUE, progress will be written to the screen,
20  otherwise the function performs silently}
21}
22\examples{
23smiles <- c('CCC', 'c1ccccc1', 'CC(=O)C')
24mols <- sapply(smiles, parse.smiles)
25
26dnames <- get.desc.names('constitutional')
27descs <- eval.desc(mols, dnames, verbose=TRUE)
28}
29\value{
30	A \code{data.frame} is returned. For a single molecule it will
31	have one row, for multiple molecules it will have the 
32	number of rows equal to the number of molecules
33}
34\seealso{
35\code{\link{get.desc.names}}
36\code{\link{get.desc.categories}}
37}
38\keyword{programming}
39
40\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}