Re: [Cdk-devel] smart parser _in progress

[Rajarshi G. <rg...@in...>]

On Tue, 2007-03-27 at 17:33 +0530, sushil ronghe wrote:
> 
> Well, i think one should go this way.
> 
> Now the Atom class should have a boolean variable called
> RingParticipation.And getter and setter method for the same.
> so next step will be adding this field in "org\openscience\cdk\Atom"
> class.

The CDKConstants class already has a constant ISINRING. Looking through
the code, it seems that SSSRFinder doesn't set this property explicitly.

Is there a reason that ALLRingsFinder and SSSRFinder don't set this
property?

> Now determining where the atom is in ring...
> new SSSRFinder().findSSSR(molecule).contains(this.atom)
> as atom is IAtom this works finely. we have done.but i am uable to
> arrange the code. 

In any case, one way out is to have a preprocessing step that first does
ring perception and then loops over all atoms - if an atom is in any
ring, set the property, ISINRING

Also, is there a reason why SSSRFinder is used as opposed to
AllRingsFinder?

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Rajarshi Guha <rg...@in...>
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