A short note about the state of CDK master. As you may have heard, the master has now forked beyond the cdk-1.4.x branch to such an extend that blindly merging even in a git world no longer works; I now have to manually do this, and am experiencing merge conflicts frequently.
Obviously, this forking is for the better of the CDK and master has a number of API improvements. One of those improvements is the removal of the IMolecule and IMoleculeSet interfaces, which did not contains any methods, and were only about semantics.
However, we cannot recommend the master branch for production use. Not just because the API is not stable yet, but also because we still have too many regression; thirteen to be precise (79+15 in master, versus 72+9 in cdk-1.4.x):
(The first column is the CDK version, the second the compile data, the third the total number of unit tests in the suite, followed by the fails and errors in the next two columns. The last, truncated column has PMD warnings.)
Help identifying the source code lines that cause these additional thirteen fails and errors is most welcome!
BTW, this screenshot of SuperNightly also nicely shows work on the smarts module: a few unit tests were fixed (so, some failing unit tests did not in fact reflect bugs), and the 'Sc' parsing bug is fixed. Thanx to Dazhi!