extractDrugAutocorrelationMass {Rcpi} | R Documentation |
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 |
Calculates the ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass.
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
.
Nan Xiao <https://nanx.me>
Moreau, Gilles, and Pierre Broto. The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim 4 (1980): 359-360.
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationMass(mol) head(dat)