-
CDK 1.2 to 1.4 API changes #2: implicit hydrogens
A second API change lies deep in the IAtom interface. To reflect more accurately the meaning of the method, the IAtomType.getHydrogenCount() has been renamed to IAtomType.getImplicitHydrogenCount(), and likewise the setter methods.
-
CDK 1.2 to 1.4 API changes #1: creating objects with an IChemObjectBuilder
Later this year (planned) a new stable branch of the CDK library will be released. Time to look at some API changes, to ease migration. In this first post of the series, I will show how the IChemObjectBuilder functionality has changed.
-
Multiple unit test inheritance with JExample
Two months ago I wrote about JExample (see Specifying unit test dependencies with JExample ). At the time, my examples did not include multiple unit test inheritance, but was informed later by @jexample that is possible. I just got time to try it in the Oscar project:
-
Really free chemistry books #2: @bookboon
About a year ago I wrote about free chemistry books. No, not illegal copied books, but really free books (though, not necessarily Open). Actually, the books I discussed last year, those are out of copyright, as they are old. But, just today I ran into an advertisement for free books by bookboon.com (twitter:bookboon), and these are new books. I have not browsed them yet, but you can download textbook PDFs from these sections: biology, chemistry, chemical engineering, math, nanotechnology, and several more. I do not know about the quality of these books yet, and they author names do not immediately ring a bell. Does anyone have experience with these books?
-
The Answer to: Are these organic molecules the same?
Ten days ago I asked my readers if two molecules were the same or not. I guessed they were not, when I was asked Are these organic molecules the same? The people who replied to my post were quite convinced they were, and Peter gave the context of the pub quiz: assumptions may not be correct.
-
Cb: New Blogs #14
Just a few new blogs since #13 in July :
-
Oscar text mining in Taverna
One of the goals of my project in Cambridge is to make Oscar available as Taverna plugin (source code, Hudson build). I have progressed somewhat, but still struggling with getting the update site working. The plugin actually installs into Taverna 2.2.0, but the activities do not show up. While this is work in progress, and the other project goal is refactoring, a current demo workflow looks like: