Which version of CDKDescUI are you using? v1.4.6 uses CDK 1.5.10 and gives
1.628 for the XLogP for metoprolol O(c1ccc(cc1)CCOC)CC(O)CNC(C)C
On Mon, May 11, 2015 at 3:01 AM, rahul singh gurjar <
[email protected]> wrote:
> Hi
> I am using cdk descriptor library for my masters project, I am trying to
> develop a BCS classifier, for that I need to calculate XlogP descriptor
> which I tried using both cdkui descriptor calculator as well as by using
> class XlogP descriptor.
> But I am getting different results from both.
> for ex . in case of Metoprolol.mol XlogP by CDKUI calculator is 1.68 while
> same with XlogP class is 0.7.
>
> Can you please explain me the reason behind it so that I can get correct
> results.
>
> Best Regards
> Rahul Singh Gurjar
>
> M.S. (Pharm),
> Department Of Pharmacoinformatics,
> NIPER, S.A.S. Nagar, Mohali,
> Punjab, India.
>
> Mail ID : [email protected]
>
> Contact : +91 7814192659
>
>
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--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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Widest out-of-the-box monitoring support with 50+ applications
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