[Cdk-user] CDK has entered Debian GNU/Linux

Hi all, I am very pleased that Michael sponsored the Debian GNU/Linux package for CDK 1.0.2, and that in a day or two one can 'aptitude install libcdk-java'. Egon -- http://chem-bla-ics.blogspot.com/ - This SF.net ema

[Cdk-user] SVN trunk/ updates

Hi all, a quick update to those using trunk/ SVN. The source tree has been reworked to have: - the CDK library in src/main/ instead of src/ - the CDK unit tests in src/test/ instead of src/ - the CDK unit tests are now no longer in the org.openscience.cdk.test package, but directly in org.opens

[Cdk-user] Unset atomicNumber breaks canonical SMILES generation

Hi all, There has been a thread few weeks ago about IAtom.getAtomicNumber() returning zero and thus breaking SMARTS making use of atomic numbers. I don't recall if some decision had been taken how to resolve the issue. It seems also canonical SMILES generation is broken for the same reason, si