Hi Zheng, Regarding the NumericalSurface, could you provide some examples where it works and where it does not?
Cheers, Yannick On Tue, Oct 21, 2014 at 3:24 PM, Zheng Shi <[email protected]> wrote: > Also Another question is when I calculate the solvent acessible surface > area surface of a molecule, why will some molecules > report java.lang.NullPointerException while some will not? I use the > following code. Thanks. > > NumericalSurface ns = new NumericalSurface(molecule); > ns.calculateSurface(); > > On Tue, Oct 21, 2014 at 3:11 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 > >
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