PageRenderTime 101ms CodeModel.GetById 40ms app.highlight 1ms RepoModel.GetById 59ms app.codeStats 0ms

/rcdk/man/evalatomicdesc.Rd

http://github.com/rajarshi/cdkr
Unknown | 31 lines | 30 code | 1 blank | 0 comment | 0 complexity | a80d0271d14608a8d10a3e2594c0f3ea MD5 | raw file
 1\name{eval.atomic.desc}
 2\alias{eval.atomic.desc}
 3\title{
 4  Evaluate an Atomic 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 atomic  descriptor(s) for a molecule
10}
11\usage{
12eval.atomic.desc(molecule, which.desc, verbose=FALSE)
13}
14\arguments{
15  \item{molecule}{A  reference to a CDK \code{IAtomContainer} object}
16  \item{which.desc}{The fully qualified class name of the descriptor
17  to evaluate or a vector such names}
18  \item{verbose}{If TRUE, progress will be written to the screen,
19  otherwise the function performs silently}
20}
21\value{
22	A \code{data.frame} is returned.
23}
24\seealso{
25\code{\link{get.atomic.desc.names}}
26\code{\link{get.desc.names}}
27\code{\link{eval.desc}}
28}
29\keyword{programming}
30
31\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}