extractDrugIPMolecularLearning {Rcpi} | R Documentation

## Calculate the Descriptor that Evaluates the Ionization Potential

### Description

Calculate 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`.

### Details

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

### Value

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

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.30.0 Index]