>> >> 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. Mark ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
