extractDrugAtomCount {Rcpi} | R Documentation |
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 |
Calculates the number of atoms of a certain element type in a molecule. By default it returns the count of all atoms.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named nAtom
.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAtomCount(mol) head(dat)