rcellminer (version 1.4.2)

passRuleOf5: 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)

Value

• a boolean, whether the SMILES passes the criteria

concept

rcellminer

Details

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

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)