Rcpi (version 1.8.0)

extractDrugApol: Calculates the Sum of the Atomic Polarizabilities Descriptor

Description

Calculates 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.

Value

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

Details

Calculates the sum of the atomic polarizabilities (including implicit hydrogens) descriptor. Polarizabilities are taken from http://www.sunysccc.edu/academic/mst/ptable/p-table2.htm.

Examples

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