R/308-extractDrugAutocorrelationCharge.R
extractDrugAutocorrelationCharge.Rd
Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges
extractDrugAutocorrelationCharge(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 5 columns named
ATSc1
, ATSc2
, ATSc3
, ATSc4
, ATSc5
.
Calculates the ATS autocorrelation descriptor, where the weight equal to the charges.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationCharge(mol) head(dat) # }