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/fingerprint/man/balance.Rd

http://github.com/rajarshi/cdkr
Unknown | 35 lines | 35 code | 0 blank | 0 comment | 0 complexity | 0efea50e6b9d5435b4b9704d4391cacd MD5 | raw file
 1\name{balance}
 2\alias{balance}
 3\title{
 4Generate a Balanced Code Fingerprint
 5}
 6\description{
 7It has been noted that the bit density in a fingerprint can affect its ability to
 8retrieve similar compounds from a database primarily due to complexity effects. One
 9approach to alleviating these effects is to generate fingerprints that have a bit
10density of 50% (i.e., half the bits are set to 1). This method implements the 
11balanced code approach described by Nisius and Bajorath to convert an ordinary
12binary fingerprint (whose bit density is not 50%) to one that has a bit density of
1350%. This is acheived by appending the complement of the input fingerprint to itself
14(resulting in a fingerprint twice the size of the original).
15}
16\usage{
17balance(fplist)
18}
19\arguments{
20\item{fplist}{A single fingerprint or a list of fingerprints}
21}
22\value{
23A single fingerprint objects or list of fingerprint objects that are "balanced",
24in that they have a bit density of 50%. Their size is 2x the size of the input
25fingerprints.
26}
27\seealso{
28\code{\link{bit.spectrum}}, \code{\link{bit.importance}}
29}
30\references{
31Nisius, B.; Bajorath, J.; \emph{ChemMedChem}, \bold{2010},
32\emph{5}, 859-868.
33}
34\keyword{programming}
35\author{Rajarshi Guha \email{rajarshi.guha@gmail.com}}