hai, started using cdk for descriptor calculations ,here is the code
While i run this as a standalone program or thro netbeans in a linux machine i get the o/p for bcut descriptor.when on windows thro netbeans 6.8 the complete o/p is generated ..any suggestions???
From what you say, it seems that the DescriptorEngine is not working on your Linux? There are not StackTraces or so, correct?
ReplyDeleteCan you add this line to your 'second' program:
engine.getDescriptorInstances().size()
And indicate what values your linux and windows system are giving.
BTW, please have a look at http://gist.github.com/ where you can leave source code, and then embed it in your blog, like I did here:
http://chem-bla-ics.blogspot.com/2010/01/validating-mdl-sd-files-and-symyx.html
Oh, and I added your blog to Planet CDK:
http://pele.farmbio.uu.se/planetcdk/
hello Egon,
ReplyDeletesolved the curious case of varying out put ,this line should do the trick
DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR,new String[]{"lib/cdk-1.3.7.jar"});
what i did was copied the necessary jar files(cdk1.3.7,jchem paint) to the same folder i had the program in