2009/7/10 Egon Willighagen <egon.willigha...@gmail.com>:
> On Fri, Jul 10, 2009 at 10:37 AM, Noel O'Boyle<baoille...@gmail.com> wrote:
>> With cdk-1.2.3.jar, I have:
>>>>> cdk.readstring("smi", "CCCC").calcfp().bits
>> [130, 527, 619, 748]
>>>>> cdk.readstring("smi", "CCCN").calcfp().bits
>> [130, 527, 619, 748, 918, 934, 1023]
>
> This is very bad indeed... I'm in the middle in the svn 2 git
> transition for Bioclipse and therefore did not respond immediately,
> but will write a unit test shortly to confirm that the cdk-1.2.x
> branch is affected...
>
> Meanwhile, I would very much appreciate if you could file a bug report...

Done.

> Egon
>
> --
> Post-doc @ Uppsala University
> http://chem-bla-ics.blogspot.com/
>

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