Descriptor Characterizing the Mass Distribution of the Molecule.

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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:

  • GRAV.1 - gravitational index of heavy atoms

  • GRAV.2 - square root of gravitational index of heavy atoms

  • GRAV.3 - cube root of gravitational index of heavy atoms

  • GRAVH.1 - gravitational index - hydrogens included

  • GRAVH.2 - square root of hydrogen-included gravitational index

  • GRAVH.3 - cube root of hydrogen-included gravitational index

  • GRAV.4 - grav1 for all pairs of atoms (not just bonded pairs)

  • GRAV.5 - grav2 for all pairs of atoms (not just bonded pairs)

  • GRAV.6 - grav3 for all pairs of atoms (not just bonded pairs)

Author(s)

Nan Xiao <http://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)

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