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.

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 https://bit.ly/3PvNbhe.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
dat = extractDrugApol(mol)
#> Error in evaluateDescriptor(molecules, type = "APolDescriptor", silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found