passRuleOf5 {rcellminer} | R Documentation |
Checks if SMILES passes Lipinski's Rule of 5
passRuleOf5(smiles, acceptableViolations = 0, verbose = FALSE)
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) |
Uses RCDK: org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptor
a boolean, whether the SMILES passes the criteria
# 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)