extractDrugAutocorrelationCharge {Rcpi} | R Documentation |
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 |
Calculates the ATS autocorrelation descriptor, where the weight equal to the charges.
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
.
Nan Xiao <https://nanx.me>
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationCharge(mol) head(dat)