Aah, sorry; read your question too fast :) 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
On Sun, Nov 13, 2011 at 5:19 AM, Joos Kiener <[email protected]> wrote: > Yes I know about the fingerprints but what happens as example with a "*" in > SMARTS. What kind of fingerprint do you get? > I tried with extended fingerprinter and it does not seem to work then, eg. > fingerprint stage filters out everything all the time. > > > Am 12.11.2011 14:43, schrieb Rajarshi Guha: >> >> No, you'd have to implement the pre-screening stage yourself (which is >> pretty easy since there's a variety of fingerprints available) >> >> On Sat, Nov 12, 2011 at 4:44 AM, Joos Kiener<[email protected]> wrote: >>> >>> Hi all, >>> >>> is there a way to do a prescreen when using SMARTS Queries? >>> I know about the SMARTSQueryTool but that does not do any prescreening. >>> >>> Best Regards, >>> >>> Joos >>> >>> >>> ------------------------------------------------------------------------------ >>> RSA(R) Conference 2012 >>> Save $700 by Nov 18 >>> Register now >>> http://p.sf.net/sfu/rsa-sfdev2dev1 >>> _______________________________________________ >>> Cdk-user mailing list >>> [email protected] >>> https://lists.sourceforge.net/lists/listinfo/cdk-user >>> >> >> > > -- 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
