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

Description Usage Arguments Details Value Author(s) Examples

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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