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.

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)

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.

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')
# \donttest{
mol = readMolFromSDF(sdf)
#> Error in loadMolecules(normalizePath(sdffile)): The package "rcdk" is required to load molecular structures
dat = extractDrugGravitationalIndex(mol)
#> Error in evaluateDescriptor(molecules, type = "GravitationalIndexDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found