On Oct 1, 2010, at 5:12 AM, Jules Kerssemakers wrote: > If I understand correctly, the SQT searches for possible matches of a > query pattern in a target structure. >> From that point of view two hits make a lot of sense: You have a > symmetrical cyclic molecule, so you get one hit for the expected > mapping, and one hit for the mirror-image mapping.
Yes, that's correct. But my understanding was that atoms in the environment specification do not get returned in the match. In this case the match is only to the first 'n' in the query (and not the entire ring) ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- Mathematics consists of proving the most obvious thing in the least obvious way. -- George Polya ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
