| extractDrugAminoAcidCount {Rcpi} | R Documentation |
Calculate the Number of Amino Acids Descriptor
extractDrugAminoAcidCount(molecules, silent = TRUE)
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Calculates the number of each amino acids (total 20 types) found in the molecues.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 20 columns named
nA, nR, nN, nD, nC,
nF, nQ, nE, nG, nH,
nI, nP, nL nK, nM,
nS, nT, nY nV, nW.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAminoAcidCount(mol)
head(dat)