Re: [Cdk-devel] patch to check for bug 2784343

[gilleain t. <gil...@gm...>]

Hmmm. Unfortunately this test only passes because the molecule
returned by the Mol2Reader has no atoms. So the string generated by
the smiles generator is empty.

In any case, this test would pass even when you use the MDLReader (I
don't know why this works, when the Mol2 doesn't - another bug?) as
the smiles from wikipedia is not the same as the smiles generated for
alpha-pinene.

Sorry, this is my fault - Stefan did tell me to write a unit test for
this, and I shouldn't have lazily let Rajarshi write it :)

Oh, and a final thing is that the hydrogens have to be removed. I
should have done that to the molfile, really. Sorry again.

gilleain

On Thu, Apr 30, 2009 at 7:39 PM, Rajarshi Guha <rg...@in...> wrote:
> The attached patch checks bug 2784343 in which an alpha pinene isomer is
> ending up with the same SMILES as alpha pinene.
>
> However the test indicates this is not the case
>
>
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