Today I use XLogPDescriptor class calculate xLogP. The result is not a double
value but like NaN.
The Program is as follows:
XLogPDescriptor xLogP = new XLogPDescriptor();
DescriptorValue desValue = xLogP.calculate(atomContainer);
DoubleResult res = (DoubleResult)desValue.getValue();
System.out.println("XLogP: "+res.doubleValue());
The output result is: XLogP: NaN
please help me. Thank you.
chenshl
2009-05-28
------------------------------------------------------------------------------
Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT
is a gathering of tech-side developers & brand creativity professionals. Meet
the minds behind Google Creative Lab, Visual Complexity, Processing, &
iPhoneDevCamp as they present alongside digital heavyweights like Barbarian
Group, R/GA, & Big Spaceship. http://p.sf.net/sfu/creativitycat-com
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
