Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges

Usage

extractDrugAutocorrelationCharge(molecules, silent = TRUE)

Arguments

molecules: Parsed molucule object.
silent: Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

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.

Details

Calculates the ATS autocorrelation descriptor, where the weight equal to the charges.

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 = extractDrugAutocorrelationCharge(mol)
#> Error in evaluateDescriptor(molecules, type = "AutocorrelationDescriptorCharge",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error: object 'dat' not found