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

Description Usage Arguments Details Value Author(s) Examples

Description

Calculates the Descriptor that Evaluates the Ionization Potential

Usage

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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 <wind2zhu@163.com>, Nan Xiao <http://r2s.name>

Examples

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

BioMedR documentation built on July 5, 2019, 9:03 a.m.