---------- Forwarded message ----------
From: rahul singh gurjar <singhgurjarra...@gmail.com>
Date: 12 May 2015 at 08:02
Subject: Re: [Cdk-user] XlogP descriptor query
To: John M <john.wilkinson...@gmail.com>
Hi john
I tried it with latest version of cdk v-1.5.4, but I am still getting same
output for XlogP of metoprolol i.e. 0.702.
While using CDK Descriptor Calculator GUI I am getting output 1.68.
I am nut getting where I am doing mistake. Please help me out.
Thanks in Advance!
BR
Rahul
Rahul Singh Gurjar
M.S. (Pharm),
Department Of Pharmacoinformatics,
NIPER, S.A.S. Nagar, Mohali,
Punjab, India.
Mail ID : singhgurjarra...@gmail.com
Contact : +91 7814192659
On Mon, May 11, 2015 at 2:33 PM, 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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