I don't think it's too difficult. The SMARTS parser generates a parse tree. I suppose walking it and removing the variable portions isn't too difficult. It would be important to take into account the OR and AND operators, which would mean that some constant patterns could not be converted to a single fingerprint.
On Sun, Nov 13, 2011 at 4:11 PM, Jonathan Alvarsson <jonathan.alvars...@gmail.com> wrote: > Rajarshi Guha: >> There isn't a good way to do pre-screening with SMARTS queries. One >> possibility is to pull out the "constant" portion of the SMARTS query >> and use that in a fingerprint pre-screen. Take a look at >> http://www.daylight.com/meetings/emug00/Sayle/substruct.html for some >> other ideas on this > > I have been thinking about taht. How difficult is it actually to do? > Is it pretty straight forward to extract the "constant" part? > > -- > // Jonathan > -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
