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
>>>
>>
>>
>>
>> ------------------------------------------------------------------------------
>> One dashboard for servers and applications across Physical-Virtual-Cloud
>> 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.
>> http://ad.doubleclick.net/ddm/clk/290420510;117567292;y
>> _______________________________________________
>> Cdk-user mailing list
>> Cdk-user@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/cdk-user
>>
>>
>
>
> --
> Rajarshi Guha | http://blog.rguha.net
> NIH Center for Advancing Translational Science
>
------------------------------------------------------------------------------
One dashboard for servers and applications across Physical-Virtual-Cloud
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.
http://ad.doubleclick.net/ddm/clk/290420510;117567292;y
_______________________________________________
Cdk-user mailing list
Cdk-user@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/cdk-user
