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')
# \donttest{
mol = readMolFromSmi(smi, type = 'mol')
#> Error in parseSmiles(smi): The package "rcdk" is required to parse SMILES
dat = extractDrugRuleOfFive(mol)
#> Error in evaluateDescriptor(molecules, type = "RuleOfFiveDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found