Tuesday, November 9, 2010

GCC6 Day Three (09.11)

So, I rediscovered my notes from day three. Unfortunately there are only two lectures I can really write something about:

  1. Noel O'Boyles lecture about the in-silico design of polymers with optimal properties for organic solar cells. As far as I understood this, the predicted efficency for organic solar cells is about 13 %. Experimentally 6 % have been reached yet. By using OpenBabel together with cclib and Gaussian, synthetically accessible polymers with 11 % predicted efficiency could be designed.
  2. Roger Sayle from NextMove showed his recent work on a chemistry aware spell checker, based on the observation, that the current problems with chemical text mining do not come from poor OCR or poor name2structure conversion, but mainly from bad input because of typos etc. in the source texts and common spell checking software cannot cope with this.


  1. Of course, we can do much more than just chemistry aware spell checking! We have all the tools to do much more checking, if only there was the will with publishers, editors, and authors.

  2. To be fair, the heavy-lifting was done by Gaussian, but the combination of OB, cclib and Gaussian made things very easy.