extractDrugAminoAcidCount {Rcpi} | R Documentation

## 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`.

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.20.1 Index]