shapes (version 1.2.7)

steroids: 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

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])