passRuleOf5 {rcellminer} | R Documentation

## Checks if SMILES passes Lipinski's Rule of 5

### Description

Checks if SMILES passes Lipinski's Rule of 5

### Usage

    passRuleOf5(smiles, acceptableViolations = 0, verbose = FALSE)

### Arguments

`smiles` | a string, the SMILES structure to be checked
`acceptableViolations,` | a number, the number of acceptable rule violations (default: 0)
`verbose` | a boolean, whether to write out the failing criteria (default: FALSE)

### Details

Uses RCDK: org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptor

### Value

a boolean, whether the SMILES passes the criteria

### Examples

    # Docetaxel
    passRuleOf5("CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC
    (=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O", verbose=TRUE)

    # Gemcitabine
    passRuleOf5("C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F", verbose=TRUE)

[Package rcellminer version 2.6.0 Index]