R/341-extractDrugRuleOfFive.R
extractDrugRuleOfFive.Rd
Descriptor that Calculates the Number Failures of the Lipinski's Rule Of Five
extractDrugRuleOfFive(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named LipinskiFailures
.
This descriptor calculates the number failures of the Lipinski's Rule Of Five: http://en.wikipedia.org/wiki/Lipinski%27s_Rule_of_Five.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugRuleOfFive(mol) head(dat) # }