extractDrugApol: Calculate the Sum of the Atomic Polarizabilities Descriptor

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Calculate the Sum of the Atomic Polarizabilities Descriptor

Description

Calculate the Sum of the Atomic Polarizabilities Descriptor

Usage

extractDrugApol(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 sum of the atomic polarizabilities (including implicit hydrogens) descriptor. Polarizabilities are taken from https://bit.ly/3PvNbhe.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named apol.

Examples

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

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.