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

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Description

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

Usage

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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 <http://nanx.me>

Examples

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

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

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