As Yannick pointed out, toString() is not the right way to access the values. But more importantly, it expects 3D coordinates. While it throws an exception if 3D coordinates are not available, it might generate NaN if the Z coordinate is set to 0 (flat molecule) or else if the covalent radius for an element is not available. A reproducible example would be helpful
On Tue, Oct 21, 2014 at 5:11 PM, Zheng Shi <[email protected]> wrote: > Hi, > > I have puzzles regarding calculating LengthOverBreadthDescriptors with > cdk. When I use the class to calculate, I just get two "NaN""NaN" as the > result. Why is it? I get confused. I use the following class. Why is it? > Thanks for your help. > > LengthOverBreadthDescriptor le=new LengthOverBreadthDescriptor(); > String s=le.calculate(molecule).getValue().toString(); > > > ------------------------------------------------------------------------------ > Comprehensive Server Monitoring with Site24x7. > Monitor 10 servers for $9/Month. > Get alerted through email, SMS, voice calls or mobile push notifications. > Take corrective actions from your mobile device. > http://p.sf.net/sfu/Zoho > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user > > -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science
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