extractDrugGravitationalIndex: Descriptor Characterizing the Mass Distribution of the...

Description Usage Arguments Details Value Author(s) References Examples

View source: R/324-extractDrugGravitationalIndex.R

Description

Descriptor Characterizing the Mass Distribution of the Molecule.

Usage

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extractDrugGravitationalIndex(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Descriptor characterizing the mass distribution of the molecule described by Katritzky et al. For modelling purposes the value of the descriptor is calculated both with and without H atoms. Furthermore the square and cube roots of the descriptor are also generated as described by Wessel et al.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 9 columns:

Author(s)

Nan Xiao <https://nanx.me>

References

Katritzky, A.R. and Mu, L. and Lobanov, V.S. and Karelson, M., Correlation of Boiling Points With Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics, J. Phys. Chem., 1996, 100:10400-10407.

Wessel, M.D. and Jurs, P.C. and Tolan, J.W. and Muskal, S.M. , Prediction of Human Intestinal Absorption of Drug Compounds From Molecular Structure, Journal of Chemical Information and Computer Sciences, 1998, 38:726-735.

Examples

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sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')

mol = readMolFromSDF(sdf)
dat = extractDrugGravitationalIndex(mol)
head(dat)

Rcpi documentation built on Nov. 20, 2017, 2:01 a.m.