yes
On Tue, May 12, 2015 at 8:03 AM, rahul singh gurjar <
singhgurjarra...@gmail.com> wrote:
> No it is not assigned in my code, does it needed for descriptor
> calculation.
>
> 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 Tue, May 12, 2015 at 5:11 PM, Rajarshi Guha <rajarshi.g...@gmail.com>
> wrote:
>
>> does your code assign atom types and aromaticity? See line 169 onwards in
>> https://github.com/rajarshi/cdkdescui/blob/master/src/main/java/net/guha/apps/cdkdesc/DescriptorSwingWorker.java
>>
>> On Tue, May 12, 2015 at 7:37 AM, rahul singh gurjar <
>> singhgurjarra...@gmail.com> wrote:
>>
>>> Now I am using CDK 1.5.10, even though I am getting the same output for
>>> the XlogP.
>>> I don't think so John that version is problem, because I am getting
>>> similar output for XlogP calculation with all the versions.
>>> But when I am calculating same descriptor with CDK Descriptor
>>> Calculator GUI output is different.
>>>
>>>
>>> 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 Tue, May 12, 2015 at 4:36 PM, John M <john.wilkinson...@gmail.com>
>>> wrote:
>>>
>>>>
>>>> Ah right, yes Rahul the latest version for CDK is 1.5.10 (use Maven
>>>> central).
>>>>
>>>> J
>>>>
>>>
>>>
>>>
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>>
>>
>> --
>> Rajarshi Guha | http://blog.rguha.net
>> NIH Center for Advancing Translational Science
>>
>
>
--
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
Performance metrics, stats and reports that give you Actionable Insights
Deep dive visibility with transaction tracing using APM Insight.
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