Saturday, June 4, 2011

Dealing with SSSR

Here's the place to leave comments about my "Dealing with SSSR" article. In it I describe my experience in trying to develop a toolkit-indendent means of specifying some of the PubChem bits which require ESSSR. I concluded saying that I couldn't - without reimplementing ESSSR myself for each toolkit - handle those bits so I would be ignoring them.

I also wondered why people use SSSR, and how well they've tested their SSSR-based algorithms, including testing in the face of differing atom order.