Re: [Cdk-devel] null value for implicit hydrogens?

[Egon W. <ego...@gm...>]

On 10/5/07, Rajarshi Guha <rg...@in...> wrote:
>
> On Oct 5, 2007, at 10:36 AM, Jiao, Dazhi wrote:
>
> > This is fixed. I updated the logics in totalhydrogenatom matching.
> > I was
> > doing something that is not necessary anymore after the AtomType
> > update.
>
> I also noticed that for the case of c1nc2=NC3=C(C(n2[nH]1)c1cc(cc(c1)
> F)F)C(=O)CC(C3)c1ccco1 getHydrogens() returns null for 3 of the N's
> and 1 for one of the N's.
>
> Is a null value correct?

Not sure... the SMILES parser is not yet using the new atom type list,
and the old one would have defaulted to zero implicit hydrogens...

Egon

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