extractDrugRuleOfFive: Descriptor that Calculates the Number Failures of the...

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

Descriptor that Calculates the Number Failures of the Lipinski's Rule Of Five

Description

Descriptor that Calculates the Number Failures of the Lipinski's Rule Of Five

Usage

extractDrugRuleOfFive(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

This descriptor calculates the number failures of the Lipinski's Rule Of Five: http://en.wikipedia.org/wiki/Lipinski%27s_Rule_of_Five.

Value

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

Examples

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

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

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