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

Source: R/312-extractDrugBPol.R
extractDrugBPol.Rd

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.

Value

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

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 https://bit.ly/3PvNbhe. This descriptor assumes 2-centered bonds.

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 = extractDrugBPol(mol)
#> Error in evaluateDescriptor(molecules, type = "BPolDescriptor", silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found