R/309-extractDrugAutocorrelationMass.R
extractDrugAutocorrelationMass.Rd
Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight
extractDrugAutocorrelationMass(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
ATSm1
, ATSm2
, ATSm3
, ATSm4
, ATSm5
.
Calculates the ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass.
Moreau, Gilles, and Pierre Broto. The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim 4 (1980): 359-360.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationMass(mol) head(dat) # }