From: Egon W. <e.w...@sc...> - 2007-04-06 07:58:48
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On Thursday 05 April 2007, Rajarshi Guha wrote: > On Thu, 2007-04-05 at 13:22 +0530, sushil ronghe wrote: > > i need some more flags like: In3Ring ... In8Ring > > > > How should i proceed for this. > > I'm not sure that these should be declared as global flags, as one could > have arbitrary ring sizes. It might be better to have performed the ring > perception and then if an atom is in a ring, loop over the rings, find > which ring an atom is in and then determine the size of that ring (which > is just the atom count of the Ring object) Since the ring size can indeed be arbitrarily large, I would suggest as alternative: molecule.setProperty("RING_SIZE", new Integer(7)); I think there might even be a CDKConstant field for ring size, but have not checked yet... > PS. It would be useful if you also cc'd cdk-devel on these questions This is of utmost importance! Don't even cc, just send it to the mailing list only! That's really the only way we can create progress; otherwise, we just get quick and dirty workarounds. Egon -- e.w...@sc... Cologne University Bioinformatics Center (CUBIC) Blog: http://chem-bla-ics.blogspot.com/ GPG: 1024D/D6336BA6 |