Rcpi (version 1.8.0)

extractDrugRuleOfFive: 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.

Value

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

Details

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

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugRuleOfFive(mol)
head(dat)