Rcpi (version 1.8.0)

extractDrugAminoAcidCount: Calculates the Number of Amino Acids Descriptor

Description

Calculates the Number of Amino Acids Descriptor

Usage

extractDrugAminoAcidCount(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

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.

Details

Calculates the number of each amino acids (total 20 types) found in the molecues.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAminoAcidCount(mol)
head(dat)