Here is an example of one molecule. The Z coordinate is not 0. But the result is still NaN.
On Thu, Oct 23, 2014 at 6:43 AM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote: > 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 <zs...@ualberta.ca> 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 >> Cdk-user@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/cdk-user >> >> > > > -- > Rajarshi Guha | http://blog.rguha.net > NIH Center for Advancing Translational Science >
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