extractDrugAutocorrelationMass: 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 Atomic Weight

Description

Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight

Usage

extractDrugAutocorrelationMass(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 scaled atomic mass.

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.

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')

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

nanxstats/Rcpi documentation built on July 6, 2023, 9:57 a.m.