passRuleOf5FromNsc {rcellminer}R Documentation

Checks if NSC passes Lipinski's Rule of 5

Description

Checks if NSC passes Lipinski's Rule of 5

Usage

passRuleOf5FromNsc(nsc, acceptableViolations = 0, verbose = FALSE)

Arguments

nsc

a string, the NSC identifier 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 or NA, whether the NSC passes the criteria or NA if the NSC had no structure

Examples

passRuleOf5FromNsc("94600", verbose=TRUE)


[Package rcellminer version 2.2.0 Index]