and unit testing and was using BeanShell at the time to convert a structure on PubChem into CDK source code. But since I rather use Groovy now, I have updated the code. I used CDK 1.3.6 and the PubChem XML format now.: import org.openscience.cdk.Molecule; import org.openscience.cdk.io.*; if (args.length == 0 ||