Rcpi (version 1.8.0)

extractDrugZagrebIndex: Descriptor that Calculates the Sum of the Squared Atom Degrees of All Heavy Atoms

Description

Descriptor that Calculates the Sum of the Squared Atom Degrees of All Heavy Atoms

Usage

extractDrugZagrebIndex(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 one column named Zagreb.

Details

Zagreb index: the sum of the squares of atom degree over all heavy atoms i.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugZagrebIndex(mol)
head(dat)