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/rcdk/man/props.Rd

http://github.com/rajarshi/cdkr
Unknown | 41 lines | 40 code | 1 blank | 0 comment | 0 complexity | 356490c725c85d2480ec9126e4b44b5a MD5 | raw file
 1\name{get.tpsa}
 2\alias{get.tpsa}
 3\alias{get.alogp}
 4\alias{get.xlogp}
 5\alias{get.volume}
 6\title{
 7	Commonly Used Molecular Descriptors
 8}
 9\description{
10	These methods will return the value for the corresponding
11	descriptors. While they can always be evaluated using
12	\code{\link{eval.desc}}, they are common enough that separate
13	functions are provided.
14}
15\usage{
16get.tpsa(molecule)
17get.alogp(molecule)
18get.xlogp(molecule)
19get.volume(molecule)
20}
21\arguments{
22  \item{molecule}{A \code{jObjRef} representing an IAtomContainer object}
23}
24\details{
25It's important to note that ALogP and XLogP assumes that the molecule
26has explicit hydrogens. If the molecule is read from an SD file,
27explicit H's are usually present. On the other hand, if the molecule
28is obtained from a SMILES, explicit hydrogens must be added.
29
30The molecular volume is calculated using a group contribution method
31rather than the an analytical method. This allows to avoid the use of 
323D structures.
33}
34\value{
35	Single numeric value representing TPSA, ALogP, XLogP or molecular volume.
36}
37\keyword{programming}
38\seealso{
39	\code{\link{eval.desc}}
40}
41\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}