extractDrugAminoAcidCount: Calculate the Number of Amino Acids Descriptor

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Calculate the Number of Amino Acids Descriptor

Description

Calculate 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.

Details

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

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.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAminoAcidCount(mol)
head(dat)

road2stat/Rcpi documentation built on July 9, 2023, 1:43 a.m.