Re: [Cdk-devel] MQL plugin for CDK

[<ten...@gm...>]

Hi,

as I understood it, everything is ready to include in the cdk, a year ago they told, that they would like to wait for the publication before integrating in cdk - publication is out...
They also used an own molecule representation for performace reasons. 
However the earlier a MQL implementation is in the CDK - the better is for CDK.

best regards
Christian

-------- Original-Nachricht --------
Datum: Sat, 17 Mar 2007 15:08:22 +0100
Von: Egon Willighagen <e.w...@sc...>
An: cdk...@li...
CC: pro...@bi...
Betreff: Re: [Cdk-devel] MQL plugin for CDK

> On Saturday 17 March 2007, Rajarshi Guha wrote:
> > On Sat, 2007-03-17 at 17:34 +0530, sushil ronghe wrote:
> > > I want to develop MQL plugin for CDK.
> > > Which will enable us to implement  perception of different chemical
> > > environment,
> > > we may add pharmacophore and combinatorial library design utility in
> > > CDK after that.
> > >
> > > More information about the MQL can be found here
> >
> > Doesn't the MQL already interface with the CDK? (At least their API docs
> > seem to indicate that it does)
> 
> I think I read somewhere that the license was GPL but cannot find that 
> statement anymore. The article mentions "an implementation in the
> programming 
> language Java for noncommercial use." [1], though the API docs report a
> more 
> liberal license [2]. The first would mean that we cannot use it in our CDK
> library (LGPL). 
> 
> Another thing is, is that the MQL reference implementation is using a
> custom 
> isomorphism checker, and it would be interesting to see how it compares to
> an 
> implementation using our UniversalIsomorphismTester.
> 
> Moreover, the author's version is still not up for download. at [2]
> 
> Ewgenij, what is the status of the download of the MQL implementation at
> [2]? 
> What license will it have?
> 
> Egon
> 
> 1.http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci600305h
> 2.http://gecco.org.chemie.uni-frankfurt.de/mql/index.html
> 
> -- 
> e.w...@sc...
> Cologne University Bioinformatics Center (CUBIC)
> Blog: http://chem-bla-ics.blogspot.com/
> GPG: 1024D/D6336BA6
> 
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