Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight
Source:R/309-extractDrugAutocorrelationMass.R
extractDrugAutocorrelationMass.Rd
Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight
Value
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
.
Details
Calculates the ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass.
References
Moreau, Gilles, and Pierre Broto. The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim 4 (1980): 359-360.
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
dat = extractDrugAutocorrelationMass(mol)
#> Error in evaluateDescriptor(molecules, type = "AutocorrelationDescriptorMass", silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error: object 'dat' not found