R/304-extractDrugAminoAcidCount.R
extractDrugAminoAcidCount.Rd
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 |
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
.
Calculates the number of each amino acids (total 20 types) found in the molecues.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAminoAcidCount(mol) head(dat) # }