Rcpi (version 1.8.0)

extractDrugAutocorrelationMass: Calculates the Moreau-Broto Autocorrelation Descriptors using Atomic Weight

Description

Calculates 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.

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.

Details

Calculates the ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass.

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)