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/rcdk/man/bpdata.Rd

http://github.com/rajarshi/cdkr
Unknown | 30 lines | 28 code | 2 blank | 0 comment | 0 complexity | 57a1ffdefa1103ee8568aa6dc0a33ed3 MD5 | raw file
 1\name{bpdata}
 2\alias{bpdata}
 3\docType{data}
 4\title{
 5	Boiling Point Data
 6}
 7\description{
 8Structures and associated boiling points for 277 molecules, primarily
 9alkanes and substituted alkanes.
10}
11\usage{
12bpdata
13}
14\format{
15A \code{data.frame} with two columns:
16\tabular{rlll}{
17[,1] \tab SMILES \tab character \tab Structure in SMILES format\cr
18[,2] \tab BP \tab numeric \tab Boiling point in Kelvin
19}
20The names of the molecules are used as the row names
21}
22
23\references{
24Goll, E.S. and Jurs, P.C.; "Prediction of the Normal Boiling Points of
25Organic Compounds From Molecular Structures with a Computational
26Neural Network Model", \emph{J. Chem. Inf. Comput. Sci.}, 1999,
27\emph{39}, 974-983.
28}
29
30\keyword{datasets}