On 16 November 2012 13:18, <[email protected]> wrote:
> John, Egon, and me seem to have come to an optimal solution
> regarding a long-standing issue, i.e., why the user has to
> call isConnected (doing an unnecessary graph walk) and then
> partitionIntoMolecules() to separate parts of a Smiles molecule,
> when the parts could be easily gotten from the parser itself.
> There will soon be an additional accessor to the parser returning
> an AtomContainerSet. This will also make it easy to enable
> display disconnected Smiles in JCP. (It wasn't difficult before,
> it just wasn't implemented)
>
> Since this also concerns a user's request, I have set Cc accordingly.
>
>
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).
Best regards,
Nina
> Regards,
> Ralf Stephan
>
>
>
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