I’m just a sucker with no self esteem

Don’t let anyone fool you: The Offspring is really just talking about Science:

less than 1 minute read

CDK-JChemPaint #6: rendering atom numbers

I have made a few new CDK-JChemPaint patches in the past two days, the latest being patch 15. With the help from Gilleain, all rendering parameters are now using the new API, as explained earlier in this series.

1 minute read

And now for something completely different...

A cake so good, you like to protect it with whatever force you have.

less than 1 minute read

My OpenTox Workshop contribution: Linking explicit and implicit knowledge

Please find below the views I have expressed at the OpenTox Workshop in the nice Potsdam area near Berlin:

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CDK 1.3.5

A lot of changes in this release: the SMSD code (see doi:10.1186/1758-2946-1-12), removed outdated code (force field, R-CDK bridge), SMILES @ and @@ chiralities reading, a new IChemObjectBuilder interfaces, and several new features in the MDL IO classes. The full list:

6 minute read

PMD code checking: checking for programming against CDK interfaces

I wrote recently about programming against interfaces, which led to some discussion. Rajarshi commented:

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Cleaner CDK Code #6: set the CDKException's cause Exception

For about two weeks now, I am working on fixing a bug in the nonotify module: the classes were still sending around change events. I decided to finally do it the proper way: sending around change events is extra functionality, so the data module should extend the nonotify module and not the other way around, as in CDK 1.2 and CDK 1.3 up to now. There was a dirty hack in place, introducing a boolean indicating it should send events or not, but that turned out to be insufficient.

1 minute read