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/rcdk/man/writemols.Rd

http://github.com/rajarshi/cdkr
Unknown | 44 lines | 44 code | 0 blank | 0 comment | 0 complexity | dc99b056cbc3e4a5a42d6f3a25c34b74 MD5 | raw file
 1\name{write.molecules}
 2\alias{write.molecules}
 3\title{
 4  Write Molecules To Disk
 5}
 6\description{
 7  This function writes one or more molecules to an SD file on disk,
 8  which can be of the single- or multi-molecule variety. In
 9  addition, if the molecule has keyed properties, they can also be
10  written out as SD tags.
11}
12\usage{
13write.molecules(mols, filename, together=TRUE, write.props=FALSE)
14}
15\arguments{
16  \item{mols}{A \code{list} of Java objects of class \code{IAtomContainer}}
17  \item{filename}{The name of the SD file to write. Note that if
18    \code{together} is FALSE then this argument is taken as a prefix for
19    the name of the individual files}
20  \item{together}{If \code{TRUE} then all the molecules are written to a
21    single SD file. If \code{FALSE} each molecule is written to an
22    individual file}
23  \item{write.props}{Should keyed properties be included in the SD file output}
24}
25\details{
26  This function can be used to write a single SD file containing
27  multiple molecules. In case individual SD files are desired the
28  \code{together} argument can be set ot \code{FALSE}. In this case, the
29  value of \code{filename} is used as a prefix, to which a numeric
30  identifier and the suffix of ".sdf" is appended. In case, a single
31  molecule is to be written to disk, simply specify the filename and use
32  the default value of \code{together}
33  }
34\value{
35 The value of the property
36}
37\keyword{programming}
38\seealso{
39  \code{\link{load.molecules}},
40  \code{\link{set.property}},
41  \code{\link{get.property}},  
42  \code{\link{remove.property}}
43}
44\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}