Rcpi (version 1.8.0)

extractDrugWienerNumbers: 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.

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).

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.

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)