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 could be mapped to specific parts of a molecule, effects of descriptors in a QSAR model could be mapped to parts of a molecule and so on. Some of this has been done before, but is usually quite restricted.
I mentioned this idea as to colleagues “automatic annotation.” (After all, we can do what Rajarshi describes manually.) This relates directly to some of the work I did on my Ph.D. I ran computational predictions on electronic properties of molecules and drew out key effects via statistics.
(more…)