extractDrugAutocorrelationCharge {Rcpi} | R Documentation

## Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges

### Description

Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges

### Usage

    extractDrugAutocorrelationCharge(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 ATS autocorrelation descriptor, where the weight equal to the charges.

### Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 5 columns named `ATSc1`, `ATSc2`, `ATSc3`, `ATSc4`, `ATSc5`.

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.30.0 Index]