On 16 November 2012 16:32, <[email protected]> wrote:
> On Fri, Nov 16, 2012 at 01:59:33PM +0200, Nina Jeliazkova wrote:
> > On 16 November 2012 13:18, <[email protected]> wrote:
> > > There will soon be an additional accessor to the parser returning
> > > an AtomContainerSet. This will also make it easy to enable
> > >
> > If the suggestion is for the SMILES parser to return AtomContainerSet
> > instead of a single molecule, I believe it is not the right approach. It
> > might be useful for visualisation purposes, but not for calculations
> (yes,
> > there are prediction algorithms who take a 'disconnected' salt).
>
> See the two lines above ;)
>
>
OK, if it is an alternative one, then fine :)
imho, the best solution for the disconnected layout issue is just to
provide a a class/method to do the layout, rather than fixing readers. The
SMILES assessor is not a generic solution; disconnected structures may come
from a variety of formats or calculations; does it mean SDF, CML, etc
readers should have the same type of accessors ?
I might be missing something of course.
Regards,
Nina
> I'm not sure if a query function would make a differences /wrt
> thread safety comparing to what we have. I have to read about
> that more.
>
>
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