BioMedR (version 1.2.1)

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

Description

Calculates the Moreau-Broto Autocorrelation Descriptors using Partial Charges

Calculates the Moreau-Broto Autocorrelation Descriptors using Atomic Weight

Calculates the Moreau-Broto Autocorrelation Descriptors using Polarizability

Usage

extrDrugAutocorrelationcharge(molecules, silent = TRUE)
extrDrugAutocorrelationMass(molecules, silent = TRUE)
extrDrugAutocorrelationPolarizability(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.

extrDrugAutocorrelationMass: This function returns 5 columns named ATSm1, ATSm2, ATSm3, ATSm4, ATSm5.

extrDrugAutocorrelationPolarizability: This function returns 5 columns named ATSp1, ATSp2, ATSp3, ATSp4, ATSp5.

Details

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

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

Calculates the ATS autocorrelation descriptor using polarizability.

References

Moreau, Gilles, and Pierre Broto. The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim 4 (1980): 359-360.

Examples

# NOT RUN {
# Calculates the Moreau-Broto Autocorrelation Descriptors using Partial Charges
smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
dat = extrDrugAutocorrelationcharge(mol)
head(dat)

# Calculates the Moreau-Broto Autocorrelation Descriptors using Atomic Weight
dat = extrDrugAutocorrelationMass(mol)
head(dat)

# Calculates the Moreau-Broto Autocorrelation Descriptors using Polarizability
dat = extrDrugAutocorrelationPolarizability(mol)
head(dat)

# }