R/307-extractDrugAtomCount.R
extractDrugAtomCount.Rd
Calculate the Number of Atom Descriptor
extractDrugAtomCount(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 nAtom
.
Calculates the number of atoms of a certain element type in a molecule. By default it returns the count of all atoms.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAtomCount(mol) head(dat) # }