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Rcpi (version 1.8.0)

extractDrugVABC: Descriptor that Calculates the Volume of A Molecule

Description

Descriptor that Calculates the Volume of A Molecule

Usage

extractDrugVABC(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 one column named VABC.

Details

This descriptor calculates the volume of a molecule.

Examples

Run this code

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugVABC(mol)
head(dat)

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