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Development of the new JChemPaint
A quick screenshot, after some work on the JChemPaint code based on CDK trunk/. Nothing much to see, but a rather small code base, which is good. Today, I have set up cdk/cdk/trunk/ and cdk/jchempaint/trunk as Eclipse plugins, allowing the second to depend on the first. So, no more use of svn:externals. This is what it now looks like, and basically formalizes the end result of Niels’ work of last year: -
John Wilbanks replies to the ChemSpider/OpenData discussion
Not long after I posted my view on things, John posted his reply on the ChemSpider/OpenData discussion. His comment was merely to illustrate an internal advice to some organization, which got accidentally leaked. Anyway, a must read, with two good links to further reading on open data licensing. -
Does ChemSpider really violate Open Data with CC SA?
ChemSpider is afraid they are doing something bad because they release their data as CC-BY-SA. Because, John Wilbanks says in Peter’s blog: -
Re: What should a Nature Chemistry paper look like?
Neil wondered “what a Nature Chemistry paper should look like”, and asked the following questions. Below are my answers. -
Wicked chemistry and unit testing
After a discussion on starting development releases for CDK on cdk-devel, the discussion continued on the state of the CDK atom typer . Dan and Rajarshi have done tests in the past against PubChem and its DTP/NCI subset. Rajarshi made his analysis part of CDK Nightly, and provides but a summary (which seems broken: zero fails) and a detailed list. -
Comparing JUnit test results between CDK trunk/ and a branch #2
I reported earlier on how to compare unit test results between CDK trunk and a branch . Later, I noted that the diff typically overestimates the fail count, when unit tests had been moved to a different module. Therefore, a sort has to be added. The code is also updated for the SVN directory restructuring:
