extractDrugAutocorrelationMass {Rcpi} | R Documentation

## Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight

### Description

Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight

### Usage

    extractDrugAutocorrelationMass(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 scaled atomic mass.

### Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 5 columns named `ATSm1`, `ATSm2`, `ATSm3`, `ATSm4`, `ATSm5`.

### Author(s)

Nan Xiao <https://nanx.me>

### References

Moreau, Gilles, and Pierre Broto. The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim 4 (1980): 359-360.

### Examples

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

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

[Package Rcpi version 1.24.0 Index]