On Nov 11, 2009, at 11:18 AM, Mark Rijnbeek wrote: >>> >>> Not sure I can... those lines were actually added by Rajarshi: >>> >>> Updated code to handle the * SMARTS pattern so that it ignores H's >>> unless they have an isotopic mass specification. This means * no >>> longe... >> Aah, indeed. I think this was based on some discussion on the >> OpenBabel or BO lists regarding interpretation of SMARTS matching >> for H's. I know that h<n> was deprecated in favor of H<n> and this >> maybe related to that. >> One general solution might be to have 2 modes, like daylight: >> normal matching (ignore H's) and explicit H matching > > The problem seems to me that the hydrogen in for example [H] > [C@@]1(CCC(C)=CC1=O)C(C)=C isn't "ignored". Method > HydrogenAtom.match() returns false, and that makes the match false. > Perhaps I don't get it, but I'd say to ignore would mean to return > true.
Aah, indeed. ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- There is no truth to the allegation that statisticians are mean. They are just your standard normal deviates. ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
