On Oct 10, 2008, at 3:59 AM, Miguel Rojas Cherto wrote:
> Hi,
>
>> Firstly, what is getExactMass resturning? It doesn't look like an
>> isotopic mass? Shouldn't the first line ~ 14.0? How does one get the
>> exact mass for a given atom?
>
> Well I think at the moment CDK only can create a IAtom from a String
> symbol or from a IElement object. That means that the atoms will be
> created systematic from its element (wich doesn't contain information
> about the neutrons characteristic of the isotope)
>
> For this reason I would propose that the IAtom is not only created
> from
> IElement but from a IIsotope too. That may be could help for this
> conflict.
Why not make the isotopic information a property of the atom, rather
than some sort of parent/sibling?
Also, does the SDF reader handle isotopic information?
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Rajarshi Guha <[EMAIL PROTECTED]>
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All seems condemned in the long run to approximate a state akin to
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