Re: [Cdk-user] sample applications?

[Christoph S. <c.s...@un...>]

John Feinberg wrote:
> I would like to look into using the CDK to do some structure rendering.=
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>  It would be extremely handy if there were a simple sample application=20
> that I could download and compile to get an idea of how to get started.=
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>  Something like what is included in the joelib build.xml file would be=20
> great - I can type
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> ant JOELibTestGUI        Start JOELib example GUI.
> ant LayoutTest           Starts 2D layout test using CDK.
> ant  MoleculeLoadTest     Start JOELib molecule load example.
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> and so on.
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> I have successfully downloaded and installed the CDK (using ant) so a=20
> sample application would be a great way to get started writing code!
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> John Feinberg
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> ps I have searched the discussion lists for links to sample=20
> applications, but I have not found anything other than code snippets.

John,

we have a subpackage org.openscience.cdk.test, where you should find=20
test cases for most of the classes, which should be exactly what you want.

Many of the test cases have a main class, such that it can be run=20
standalone. There is an ant task for this, called "run-test", which=20
takes the name of the test class to be run, relative to the=20
org.openscience.cdk.test package.
Obviously, creating an anttask for each of these would be a overkill.
Instead, you need to pass the name of the test class as an argument.

With the current CVS version you could do

ant run-test -Dtestclass=3Dlayout.HydrogenPlacerTest

This test loads a reserpine molecule without hydrogen atoms on it, adds=20
hydrogens to satisfy valency, generates 2D coordinates for these=20
hydrogens and displays the result.

Again, such test cases, showing - with a few lines of code - how to use=20
the various classes, are available for most of the classes.

If you have time and the resources, I invite you to visit us for a chat=20
on IRC channel #cdk on irc.freenodes.net.

Cheers,

Chris

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Dr. Christoph Steinbeck (e-mail: c.s...@un...)
Groupleader Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..