Autocorrelation: Calculates the Moreau-Broto Autocorrelation Descriptors using...

In wind22zhu/BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs, RNAs and Their Interactions

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.

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.

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.

Author(s)

Min-feng Zhu <[e-mail]>, Nan Xiao <http://r2s.name>

References

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

Examples

# 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)

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.