extractDrugAutocorrelationPolarizability {Rcpi} | R Documentation |
Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability
extractDrugAutocorrelationPolarizability(molecules, silent = TRUE)
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Calculates the ATS autocorrelation descriptor using polarizability.
A data frame, each row represents one of the molecules,
each column represents one feature. This function returns 5 columns named
ATSp1
, ATSp2
, ATSp3
, ATSp4
, ATSp5
.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationPolarizability(mol) head(dat)