Rcpi (version 1.8.0)

extractDrugIPMolecularLearning: Calculates the Descriptor that Evaluates the Ionization Potential

Description

Calculates the Descriptor that Evaluates the Ionization Potential

Usage

extractDrugIPMolecularLearning(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 MolIP.

Details

Calculate the ionization potential of a molecule. The descriptor assumes that explicit hydrogens have been added to the molecules.

Examples

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