Re: [Cdk-devel] Ertl Algorithm for Functional Groups

[Christoph S. <chr...@un...>]

I also got the information that some other party (I don’t mention names to avoid pressure :)) is interested in implementing this, albeit not immediately. 
If someone starts this work, it would be good to mention it here early on. 

Kind regards, 

Chris

— 
Prof. Dr. Christoph Steinbeck
Analytical Chemistry - Cheminformatics and Chemometrics
Friedrich-Schiller-University Jena, Germany
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> On 28 Jun 02017, at 08:43, Egon Willighagen <ego...@gm...> wrote:
> 
> Hi Chris,
> 
> yes, I think this makes a nice paper to have a CDK-based
> implementation for... I was hoping for a quick reply, but I don't have
> time for this right now :(
> 
> Egon
> 
> 
> On Mon, Jun 19, 2017 at 12:09 PM, Christoph Steinbeck
> <chr...@un...> wrote:
>> I was wondering if anyone has plans to implement the recently published Ertl Algorithm for finding functional groups in molecules for the CDK.
>> Or if anyone has any comments on the article and method.
>> 
>> https://jcheminf.springeropen.com/articles/10.1186/s13321-017-0225-z
> 
> 
> -- 
> E.L. Willighagen
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
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> 
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