extractDrugIPMolecularLearning: Calculate the Descriptor that Evaluates the Ionization...

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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.

Examples

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

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

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.