extractDrugZagrebIndex: Descriptor that Calculates the Sum of the Squared Atom...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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.

Details

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

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named Zagreb.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugZagrebIndex(mol)
head(dat)

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.