extractDrugAutocorrelationCharge: Calculate the Moreau-Broto Autocorrelation Descriptors using...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges

Description

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.

Details

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

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.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.