Description Usage Arguments Details Value Author(s) Examples
Descriptor that Calculates the Number Failures of the Lipinski's Rule Of Five
1 | extractDrugRuleOfFive(molecules, silent = TRUE)
|
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
This descriptor calculates the number failures of the Lipinski's Rule Of Five: http://en.wikipedia.org/wiki/Lipinski%27s_Rule_of_Five.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named LipinskiFailures
.
Nan Xiao <https://nanx.me>
1 2 3 4 5 | smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugRuleOfFive(mol)
head(dat)
|
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