Regards,
John W May
john.wilkinson...@gmail.com
On 11 May 2015 at 10:03, John M <john.wilkinson...@gmail.com> wrote:
> Hi Rahul,
>
> Just to check for the CDKUI, do you mean CDK Descriptor Calculator GUI,
> Padel, Knime? Which version of CDK are you using. There were some bug fixes
> between 1.4 and 1.5 and I believe some fixes to XLogP and the CDKUI may
> either be using a different version to your library calls or is setting up
> the molecule different..
>
> https://github.com/cdk/cdk/commit/13c5dc2f369399e67ca53424470bfea9f1cc4dd8
> https://github.com/cdk/cdk/commit/1a3f3d39ce25d9342ee8624f9f2890c57313ebfd
>
> J
>
>
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