extractDrugBPol {Rcpi} | R Documentation

## Calculate the Descriptor that Describes the Sum of the Absolute Value of the Difference between Atomic Polarizabilities of All Bonded Atoms in the Molecule

### Description

Calculates the Descriptor that Describes the Sum of the Absolute Value of the Difference between Atomic Polarizabilities of All Bonded Atoms in the Molecule

### Usage

    extractDrugBPol(molecules, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

This descriptor calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) with polarizabilities taken from http://www.sunysccc.edu/academic/mst/ptable/p-table2.htm. This descriptor assumes 2-centered bonds.

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.24.0 Index]