On Apr 29, 2009, at 6:05 PM, Loren Lenzen wrote: > > Rajarshi, thanks for your help on the SMARTSQueryTool. > > I tried to look back at the history of the SQT and UIT, but am > unclear on the algorithm used. Is it Ullman, VF2, Hanser, or a > mishmash? The description of UIT in the Javadoc says Hanser, but > based on recent blog postings, it seems as though SQT might use > Ullman, and I was under the impression that SQT is a wrapper of UIT.
Right now, SQT is a wrapper around UIT which employs the Hanser algorithm The vflib branch, currently in review, will be an alternative to the UIT, and will support Ullman and VF2. My plan is to switch the SQT to use the VF2 algorithm implemented in the vflib branch (alernatively, SQT can be updated to allow a user to use UIT, VF2 or Ullman). > Does SQT.matches(IAtomContainer atomContainer) return after a single > match or does it find all matches first? It identifies all matches > If the latter, would there be any problems extending the method to a > type like SQT.matches(IAtomContainer atomContainer, boolean > forceInitialization, boolean singleMatch) where the method would > immediately return True on finding a single match if set to True? I suppose that might be possible, but would likely require hacking on the UIT to return after the first match. Not having much experience with the guts of the UIT, I'm not eager to do this, though it is probably not a lot of work ------------------------------------------------------------------- Rajarshi Guha <[email protected]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. ------------------------------------------------------------------------------ Register Now & Save for Velocity, the Web Performance & Operations Conference from O'Reilly Media. Velocity features a full day of expert-led, hands-on workshops and two days of sessions from industry leaders in dedicated Performance & Operations tracks. Use code vel09scf and Save an extra 15% before 5/3. http://p.sf.net/sfu/velocityconf _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
