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

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

# NOT RUN {
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# }# NOT RUN {
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugZagrebIndex(mol)
head(dat)
# }