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chem-bla-ics

chem-bla-ics
Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.
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MathJavaQuímicaInglês
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I drop in on the #classpath channel of freenode.net IRC network, where the #cdk channel runs too. The #classpath channel is for the Classpath project which is developing the free Java libraries used by most open source virtual machines. A Slashdot.org item was mentioned “Java Is So 90s”. It lead to a funny discussion about what that would make C/C++ and Fortran.

CdkCmlJavaQuímicaInglês
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I reported earlier that the CDK has been updated in CVS to use CML from the new Jumbo 5.0. The transition actually involved a lot of changes in the CDK, some I would like to address in the following comments. One thing is that CML write support (not reading!) uses the new Jumbo library which requires Java 1.5. Thus, if Java 1.5 is not available, then CML writing should not be compiled. This is how this is done.

CdkBlue-obeliskCmlQuímicaInglês
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Tobias commited Jumbo 5.0 to CDK CVS, so that the CDK is now again up to date with the latest CML library. Note that Jumbo 5.0 requires Java 5.0. At first all JUnit tests seems to work, but apparently the CML2Writer tests were skipped because they were only run when Java 1.4 was found. I updated the test for the a appropriate Java version, and then it turned out that most tests fail.

CdkUmlQuímicaInglês
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The code clean up after CDK’s interfaces transition is in progress, and two CDK modules are now independent of the data module. After doing the core module , the standard was next, and I finished this yesterday. The dependencies in CVS now look like (click it to get a larger view): IMAGE LOST This UML diagram was made with Umbrello, and the source is in XMI in CVS.

FeedsBlue-obeliskQuímicaInglês
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After requests I added yesterday more visible the RSS and Atom feeds for the Planet Blue Obelisk. They are linked in the menu on the right, and as alternative links to the document. These should show up in most recent webbrowsers as feed icon in the lower right corner of the browser window. It is often an orange icon. I also added a ‘Leave a comment’ link to encourage people to leave comments on items. Please do!

JchempaintCdkBioclipseQuímicaInglês
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Stefan has done an excellent debugging week on JChemPaint, while I have been late with a 2.1 release. Anyway, I’ve just uploaded a Java 1.4 compiled JChemPaint 2.1 series release. I was told the (reported) bug count is down to one, so I expect to see the next stable branch to be released soon (2.2 series). But what after JChemPaint 2.2 gets released? Will a 2.3 developers branch be opened?

KdeQuímicaInglês
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KDE 3.5 was released with lots of changes. SuperKaramba is now a standard KDE application and is neatly integrated. It allows embedding themelets on your desktop background. It shows several themelets: the weather, a calender, a toolbar with applications, a FoldingAtHome monitor , the contents of the clipboard, the music that is playing (Cake) and a simple todo list. All customizable up to the pixel.

Blue-obeliskFeedsQuímicaInglês
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Today I setup a blog planet for Blue Obelisk members. First I tried Chumpologica but it did not read Atom feeds. Next in line was Planet , which turned out to be used by many big planet sites, like Planet Debian . It also works with Atom feeds in general, but not well with Atom 1.0 feeds, like that of Carsten. After some googling I found a patched version which did the job.

JmolJavaQuímicaInglês
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Where I was able to mention earlier that JChemPaint now runs with free (as in open source) Java virtual machines, I just tried to run the core Jmol renderer, using the Integration.java which comes as an example. Sadly, the original screenshots got lost that were made with jamvm 1.3.3 and classpath 0.19. It is very slow, however. I have not tried it with other free virtual machines, which are supposedly faster.

SvnQuímicaInglês
Publicados

Doesn’t happen often, but my machine crashed two hours ago. Not a big deal, because I have my important files in SVN. Oh wait, SVN had a commit in progress during the crash. So, svn recover. Mmmm… doesn’t work either. OK, SVN FAQ: try db_recover. That worked. No, it did not: svn commit still not working for the files I was trying to commit.