On May 7, 2009, at 9:03 AM, Ola Spjuth wrote: > Hi, > > I'd like to query for a SMARTS that has two parts, where the results > should match the first part but not match the second. Does CDK support > something like this? > smarts1!smarts2
The SMARTS implementation by itself does not support this - there were some issues that made this tricky (see messages from Andrew Dalke on the BO list or the cdk-devel list). However, I did implement this outside the SMARTS parser, in the Pharmacophore matcher, so that such queries are supported in pharmacophore definitions > And is there any documentation for the SMARTS implementation, e.g. > known bugs, limitations, missing features etc? All such notes will be in the Javadocs for the SMARTSQueryTool ------------------------------------------------------------------- Rajarshi Guha <rg...@indiana.edu> 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. ------------------------------------------------------------------------------ The NEW KODAK i700 Series Scanners deliver under ANY circumstances! Your production scanning environment may not be a perfect world - but thanks to Kodak, there's a perfect scanner to get the job done! With the NEW KODAK i700 Series Scanner you'll get full speed at 300 dpi even with all image processing features enabled. http://p.sf.net/sfu/kodak-com _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
