extrDrugIPMolecularLearning: Calculates the Descriptor that Evaluates the Ionization...

In BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs/RNAs and Their Interactions

Description

Calculates the Descriptor that Evaluates the Ionization Potential

Usage

extrDrugIPMolecularLearning(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)

Min-feng Zhu <[e-mail]>, Nan Xiao <http://r2s.name>

Examples

smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
dat = extrDrugIPMolecularLearning(mol)
head(dat)

BioMedR documentation built on Nov. 17, 2017, 10:08 a.m.