extractDrugWienerNumbers {Rcpi} | R Documentation

## Descriptor that Calculates Wiener Path Number and Wiener Polarity Number

### Description

Descriptor that Calculates Wiener Path Number and Wiener Polarity Number

### Usage

    extractDrugWienerNumbers(molecules, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

This descriptor calculates the Wiener numbers, including the Wiener Path number and the Wiener Polarity Number. Wiener path number: half the sum of all the distance matrix entries; Wiener polarity number: half the sum of all the distance matrix entries with a value of 3.

### Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns two columns named `WPATH` (weiner path number) and `WPOL` (weiner polarity number).

### Author(s)

Nan Xiao <https://nanx.me>

### References

Wiener, H. (1947). Structural determination of paraffin boiling points. Journal of the American Chemical Society, 69(1), 17-20.

### Examples

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

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

[Package Rcpi version 1.20.1 Index]