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

Description Usage Arguments Details Value Author(s) Examples

Description

Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability

Usage

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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.

Author(s)

Nan Xiao <https://nanx.me>

Examples

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

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

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.