> how can i get the values of class RuleOfFiveDescriptor. eg the > individual values that are met or failed to meet. > > what i have is > > RuleOfFiveDescriptor rofd ... > DescriptorValue dv = rofd.calculate(new AtomContainer(m)); > > but i have no idea how to interpret the "dv". Well, the DescriptorValue has a getValue() method, which gives an IDescriptorResult. This should be a BooleanResult, which has a booleanValue() (which says if Rof applies or not) method, but the method getDescriptorResultType() in Rofd tells you which Result type it is. I don't think you can find out which partial rule failed, but look at the code to confirm this. It shouldn't be difficult to do this, actually, so this is a cdk-junior-job ;-) Stefan
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