On Feb 17, 2009, at 12:49 PM, Greg Landrum wrote:
I think it's worth looking into branched paths as well for real substructure searches. People don't query with linear fragments all that often, so it seems like it would be a win.
I forgot to mention that if short linear paths are effective then it might be possible to use them for speeding up SMARTS matches against a data set. Enumeration of all short linear paths is more feasible than having to deal with branches. Other speedup techniques are in Roger Sayle's MUG presentation at http://www.daylight.com/meetings/emug00/Sayle/substruct.html Andrew da...@dalkescientific.com
