Revision 03936982d1e58c3be0b4a508f2b51efc1e604494 authored by Ian Dryden on 18 November 2017, 21:49:05 UTC, committed by cran-robot on 18 November 2017, 21:49:05 UTC
1 parent 4fe27a9
steroids.Rd
\name{steroids}
\alias{steroids}
\title{Steroid data}
\description{Steroid data. Between 42 and 61 atoms for each of 31 steroid molecules.
}
\usage{data(steroids)}
\format{
steroids$x : An array of dimension 61 x 3 x 31 of 3D co-ordinates of the 31 steroids.
If a molecules has less than 61 atoms then the remaining co-ordinates are all zero.
steroids$activity : Activity class (`1' = high, `2' = intermediate, and `3' = low
binding affinities to the corticosteroid
binding globulin (CBG) receptor)
steroids$radius : van der Waals radius (0 = missing value)
steoirds$atom : atom type (0 = missing value)
steroids$charge : partial charge (0 = missing value)
steroids$names : steroid names
}
\source{
This particular version of the steroids data set of (x, y, z) atom co-ordinates and partial charges was constructed by
Jonathan Hirst and James Melville (School of Chemistry, University of Nottingham).
Also see Wagener, M., Sadowski, J., Gasteiger, J. (1995).
J. Am. Chem. Soc., 117, 7769-7775.
http://www2.ccc.uni-erlangen.de/services/steroids/
}
\references{
Dryden, I.L., Hirst, J.D. and Melville, J.L. (2007). Statistical analysis of unlabelled point sets: comparing molecules in chemoinformatics.
Biometrics, 63, 237-251.
Czogiel I., Dryden, I.L. and Brignell, C.J. (2011). Bayesian matching of unlabeled point sets using
random fields, with an application to molecular alignment. Annals of Applied Statistics, 5, 2603-2629.
}
\examples{
data(steroids)
shapes3d(steroids$x[,,1])
}
\keyword{datasets}
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