On 3/27/07, sushil ronghe <firstname.lastname@example.org> wrote:
Yes you are correct.
instead of using ringparticipation variable we can use CDKConstants.ISINRING.
I also understood the your logic of setting the ISINRING flag for the atoms.
But the problem is where should we place this code.
because new SSSRFinder().findSSSR(molecule).contains(this.atom) requires molecule instance.
I'm not sure I understand. Wouldn't this be a part of the preprocessing step, so that you'd look at the target molecule, find the rings, mark the relevant atoms and then do the matching?
Would it be possible to look at the code?