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

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

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.

Author(s)

Nan Xiao <https://nanx.me>

Examples

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

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

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.