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Recently, I wrote to ask for suggestions in chemistry visualizations. Rajarshi Guha wrote in with several suggestions. One of the most interesting to me was to map results or numeric data to structures themselves:

In terms of mol vis itself, I’d like to see useful ways of mapping things to structures themselves – so fragment properties [...]

I’ve been asked to give a guest lecture at a computer science colleague’s graduate class on scientific visualization in February. She’s asking for a quick summary to put into her syllabus.

Her key question is this: what are problems that we are trying to solve in chemical visualization? What is the current state of visualization tools, [...]

I am not a business expert. That’s certainly one reason I’m in academia.

Recently, Rich Apodaca questioned the business case for open source and the small company (i.e., in science).

To me, this question comes around every year or so. There are an increasing number of open source scientific programs, so it’s only natural to question how [...]

I was recently asked online why I bother at all with writing open source chemistry software. It’s a good, important question for myself and my career.

I believe in working smarter and harder. One of my Ph.D. advisors said “a day in the library saves a month in lab.”

I believe a day (or a week) designing [...]

I have periodically posted images of molecules. This particular entry is the structure of Lipitor, aka Atorvastatin, one of the highest selling drugs in the world. Among the classes of statin drugs, this molecule is used to lower blood cholesterol.

Another reason I’m posting this molecular image is that it was generated by a new feature [...]

Last year, I commented on National Mole Day, celebrated on Oct. 23rd here in the United States (written 10/23).

It’s a great day for chemistry — it celebrates Avogadro’s number, which defines a mole of particles: 6.02 × 1023. It’s so popular, that I had two chemistry dinners happening tonight here in Pittsburgh. One honors Richard [...]