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

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability

Description

Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability

Usage

extractDrugAutocorrelationPolarizability(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 using polarizability.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 5 columns named ATSp1, ATSp2, ATSp3, ATSp4, ATSp5.

Examples

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

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

road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.