Dear all, This was something that had been on my todo list for a while and may be of more general interest.
One of the problems with documentation like the "Getting Started In Python" thing I've done for the RDKit is that it's very easy for typos to creep into the example code or for the document to get out of date as the underlying platform changes. The python doctest concept avoids these problems by making sample code runnable and testable. The missing piece for the Getting Started document was something that extracted and ran the sample code from Open Office documents. I did a bit of poking around the web yesterday and today and found some sample code that did most of what I wanted. After some testing and editing and testing and editing, I came up with something I'm reasonably happy with and checked it in. The following is now possible: -------------- ~/RDKit/Docs/Book > python runtests.py [09:01:23] Explicit valence for atom # 6 N greater than permitted [09:01:23] Explicit valence for atom # 1 O greater than permitted [09:01:59] Can't kekulize mol Passed 325 of 325 tests in /home/glandrum/RDKit/Docs/Book/GettingStartedInPython.odt ~/RDKit/Docs/Book > -------------- The script goes through all .odt files in the current directory, looks for tests (identifying them by their style), and runs them as doctests. There are some additional notes at the top of runtests.py explaining some subtleties. -greg
