nice tool employing CDK

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nice tool employing CDK

by Rajarshi Guha-4 :: Rate this Message:

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http://www.nature.com/nchembio/journal/vaop/ncurrent/suppinfo/nchembio.187_S1.html

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Re: nice tool employing CDK

by baoilleach :: Rate this Message:

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Shurely there's some mistake. There's no reference to the CDK in the article.

2009/7/8 Rajarshi Guha <rajarshi.guha@...>:

> http://www.nature.com/nchembio/journal/vaop/ncurrent/suppinfo/nchembio.187_S1.html
>
> --
> Rajarshi Guha
>
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Re: nice tool employing CDK

by Egon Willighagen-5 :: Rate this Message:

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On Wed, Jul 8, 2009 at 5:01 PM, Noel O'Boyle<baoilleach@...> wrote:
> Shurely there's some mistake. There's no reference to the CDK in the article.

Yes, I'm noting that too... I'm now looking at the source code...

Egon


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Re: nice tool employing CDK

by Egon Willighagen-5 :: Rate this Message:

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On Wed, Jul 8, 2009 at 5:13 PM, Egon
Willighagen<egon.willighagen@...> wrote:
> On Wed, Jul 8, 2009 at 5:01 PM, Noel O'Boyle<baoilleach@...> wrote:
>> Shurely there's some mistake. There's no reference to the CDK in the article.
>
> Yes, I'm noting that too... I'm now looking at the source code...

Which is not there, not as file download either...

Rajarshi, please elaborate and tell us what you know more about this...

Egon


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Re: nice tool employing CDK

by Rajarshi Guha-4 :: Rate this Message:

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On Wed, Jul 8, 2009 at 11:01 AM, Noel O'Boyle <baoilleach@...> wrote:
Shurely there's some mistake. There's no reference to the CDK in the article.

Yes, unfortunately no citation. But if  you look in the jar files, the CDK is there



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Re: nice tool employing CDK

by Rajarshi Guha-4 :: Rate this Message:

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On Wed, Jul 8, 2009 at 11:15 AM, Egon Willighagen <egon.willighagen@...> wrote:
On Wed, Jul 8, 2009 at 5:13 PM, Egon
Willighagen<egon.willighagen@...> wrote:
> On Wed, Jul 8, 2009 at 5:01 PM, Noel O'Boyle<baoilleach@...> wrote:
>> Shurely there's some mistake. There's no reference to the CDK in the article.
>
> Yes, I'm noting that too... I'm now looking at the source code...

Which is not there, not as file download either...

Rajarshi, please elaborate and tell us what you know more about this...

Yes, there's no source code yet (the main web site is still under development). I expect it will be there since the article indicates that they have released the tool under the GPL (that leads to another issue - can CDK be included in a GPL tool?)

But if you look at the jar file contained in http://www.nature.com/nchembio/journal/vaop/ncurrent/extref/nchembio.187-S4.zip you can see CDK classes
 


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Re: nice tool employing CDK

by Egon Willighagen-5 :: Rate this Message:

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On Wed, Jul 8, 2009 at 5:15 PM, Rajarshi Guha<rajarshi.guha@...> wrote:
> On Wed, Jul 8, 2009 at 11:01 AM, Noel O'Boyle <baoilleach@...> wrote:
> Yes, unfortunately no citation. But if  you look in the jar files, the CDK
> is there

Why did they not cite the CDK?? We're not even in the acknowledgements... :(

Egon

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Re: nice tool employing CDK

by Egon Willighagen-5 :: Rate this Message:

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On Wed, Jul 8, 2009 at 5:17 PM, Rajarshi Guha<rajarshi.guha@...> wrote:
>> Rajarshi, please elaborate and tell us what you know more about this...
>
> Yes, there's no source code yet (the main web site is still under
> development). I expect it will be there since the article indicates that
> they have released the tool under the GPL (that leads to another issue - can
> CDK be included in a GPL tool?)

Yes, the LGPL 2.1 (used by the CDK) is compatible with GPL 3. See:

http://gplv3.fsf.org/dd3-faq

> But if you look at the jar file contained in
> http://www.nature.com/nchembio/journal/vaop/ncurrent/extref/nchembio.187-S4.zip
> you can see CDK classes

Yes, found it... it's in the ScaffoldTreeGenerator.jar...

Egon

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Re: nice tool employing CDK

by gilleain torrance :: Rate this Message:

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Perhaps the cdk developers could write a paper titled "Projects That
Use The CDK", at least that way the link between them would be
established :)

gilleain

On Wed, Jul 8, 2009 at 4:25 PM, Egon
Willighagen<egon.willighagen@...> wrote:

> On Wed, Jul 8, 2009 at 5:17 PM, Rajarshi Guha<rajarshi.guha@...> wrote:
>>> Rajarshi, please elaborate and tell us what you know more about this...
>>
>> Yes, there's no source code yet (the main web site is still under
>> development). I expect it will be there since the article indicates that
>> they have released the tool under the GPL (that leads to another issue - can
>> CDK be included in a GPL tool?)
>
> Yes, the LGPL 2.1 (used by the CDK) is compatible with GPL 3. See:
>
> http://gplv3.fsf.org/dd3-faq
>
>> But if you look at the jar file contained in
>> http://www.nature.com/nchembio/journal/vaop/ncurrent/extref/nchembio.187-S4.zip
>> you can see CDK classes
>
> Yes, found it... it's in the ScaffoldTreeGenerator.jar...
>
> Egon
>
> --
> Post-doc @ Uppsala University
> http://chem-bla-ics.blogspot.com/
>
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Re: nice tool employing CDK

by Egon Willighagen-5 :: Rate this Message:

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On Wed, Jul 8, 2009 at 3:38 PM, Rajarshi Guha<rajarshi.guha@...> wrote:
> http://www.nature.com/nchembio/journal/vaop/ncurrent/suppinfo/nchembio.187_S1.html

One would almost forget:

Congrats to the Stefan Wentzel and the co-authors for this interesting paper!

Really looking forward to mining the source code to see how the CDK is
used in this work!

Egon

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