R/350-extractDrugZagrebIndex.R
extractDrugZagrebIndex.Rd
Descriptor that Calculates the Sum of the Squared Atom Degrees of All Heavy Atoms
extractDrugZagrebIndex(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named Zagreb
.
Zagreb index: the sum of the squares of atom degree over
all heavy atoms i
.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugZagrebIndex(mol) head(dat) # }