Description Usage Arguments Details Value Author(s) Examples
Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability
1 | 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>
1 2 3 4 5 | smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAutocorrelationPolarizability(mol)
head(dat)
|
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