solubility.Rd

% Generated by roxygen2: do not edit by hand
% Please edit documentation in R/data.R
\docType{data}
\name{solubility}
\alias{solubility}
\title{Compound solubility data}
\source{
Tetko, I., Tanchuk, V., Kasheva, T., and Villa, A. (2001). Estimation of
aqueous solubility of chemical compounds using E-state indices. \emph{Journal of
Chemical Information and Computer Sciences}, 41(6), 1488-1493.

Huuskonen, J. (2000). Estimation of aqueous solubility for a diverse set of
organic compounds based on molecular topology. \emph{Journal of Chemical
Information and Computer Sciences}, 40(3), 773-777.
}
\value{
\item{solubility}{a data frame}
}
\description{
Compound solubility data
}
\details{
Tetko et al. (2001) and Huuskonen (2000) investigated a set of compounds with
corresponding experimental solubility values using complex sets of
descriptors. They used linear regression and neural network models to
estimate the relationship between chemical structure and solubility. For our
analyses, we will use 1267 compounds and a set of more understandable
descriptors that fall into one of three groups: 208 binary "fingerprints"
that indicate the presence or absence of a particular chemical sub-structure,
16 count descriptors (such as the number of bonds or the number of Bromine
atoms) and 4 continuous descriptors (such as molecular weight or surface
area).
}
\examples{
data(solubility)
str(solubility)
}
\keyword{datasets}