extractDrugGravitationalIndex {Rcpi} | R Documentation

## Descriptor Characterizing the Mass Distribution of the Molecule.

### Description

Descriptor Characterizing the Mass Distribution of the Molecule.

### Usage

    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 <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

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

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

[Package Rcpi version 1.20.1 Index]