Re: [Cdk-devel] smart_parser in progress

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

On Sat, 2007-04-07 at 13:35 -0400, Rajarshi Guha wrote:
> On Sat, 2007-04-07 at 11:19 +0530, sushil ronghe wrote:
> 
> > It will be agreat help for the programmer to code good application. 
> > I am in process of coding a smart parser for that purpose i need some
> > more utility.
> > That's why from few days i am  constantly troubling every body.
> > Well next thing i would like to ask for in cdk is fallowing flags.
> > In3Ring
> > In4Ring
> > In5Ring
> > In6Ring
> > In7Ring
> > In8Ring
> > 

> 
> My preference is to still allow arbitrary ring size queries and do the
> ring-size assignment in the client code and not the library code. Yes,
> it will have lower performance for structures which consist of only
> rings or simply substituted rings. But for other types of structures,
> one would loop over the rings atoms only and determine which ring it
> occurs in.

I actually looked at the parser (!!) and I realize that the way we would
currently use it, won't allow the ring-size assignment to atoms to be
done in the parser client code - as it never sees the target molecule.

OK, these flags should be assigned in the ring perception codes. Given
this, I'd prefer that each atom have a property, say RINGSIZE whose
value would be a Integer[] where each element indicates the size of the
ring it belongs to, if in a ring. I realize that this will take more
memory than simple flags, but this way it's fully general.

If this is acceptable I'll update the ring perception classes, to do
this.

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