Rcpi (version 1.8.0)

extractDrugAutocorrelationCharge: Calculates the Moreau-Broto Autocorrelation Descriptors using Partial Charges

Description

Calculates 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')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAutocorrelationCharge(mol)
head(dat)