Hi Phani,
On Tuesday 02 January 2007 11:50, phanirao palivela wrote:
> I am Phani. Thanks for your previous response. Now I want to execute
> one programme with TotalHAtomCount class. So what should I do? If you have
> some examles of that then please forward to me. I am waiting eagrly for
> your response.
It is always a good place to check the JUnit tests, which most often are small
code snippets, and give a good idea on how to start working with classes.
CDK uses a special naming scheme for our JUnit tests [1]. It specifies that
each CDK library class should have a JUnit test, and that if the class is
named org.openscience.cdk.bla.XClass that the test is called
org.openscience.cdk.test.bla.XClassTest.
Therefore, the class you would have a look at is
cdk.test.qsar.molecular.TotalHAtomCountTest, though I am not sure what CDK
class you are referring too, as I cannot find a TotalHAtomCount class in
current SVN, neither in the archives, nor Google...
Anyway, to calculate this descriptor you can have a look at this test code:
IMolecularDescriptor descriptor = new AtomCountDescriptor();
Object[] params = {"H"};
descriptor.setParameters(params);
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = sp.parseSmiles("[H]C([H])([H])[H]"); // methane
assertEquals(4,
((IntegerResult)descriptor.calculate(mol).getValue()).intValue());
Egon
1.http://sourceforge.net/mailarchive/forum.php?thread_id=939989&forum_id=2178
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Blog: http://chem-bla-ics.blogspot.com/
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