Python, Chemistry and Other Stuff

While working with FragIt I had to figure out whether two lists had some elements in common (it does not matter which!) and I came up with t...

Say you have some code that is dependent on some 3rd party library, for instance users can download FragIt that requires Open Babel , but w...

So you have Open Babel, you have the Python bindings to Open Babel and you think: "I just want to have fun!". I wrote a small sc...

I wrote a post about adding a GUI to your command line interface program. Sometimes people just want to click stuff. If you tried it / impl...

I am all in for command line interface (CLI) programs. I'll admit that. They work in terminals. You can run them without an X Server an...

You've heard about it before. Many times. It's a model system used a lot in chemistry. The Ideal Gas law: A system where the particl...

I originally envisioned this post to be somewhat of a wall of code which would show just how ugly you can actually write code that works ( s...