R/348-extractDrugWienerNumbers.R
extractDrugWienerNumbers.Rd
Descriptor that Calculates Wiener Path Number and Wiener Polarity Number
extractDrugWienerNumbers(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
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).
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.
Wiener, H. (1947). Structural determination of paraffin boiling points. Journal of the American Chemical Society, 69(1), 17-20.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugWienerNumbers(mol) head(dat) # }