Hi Noel,
shame on me that I missed the GCC.
Hope to see you next year!
Enjoy CTB :)
Bjoern
2013/11/20 Noel O'Boyle <baoille...@gmail.com>
> Hi Bjoern,
>
> I saw your student's poster at Fulda and will definitely check this
> out. Sounds great.
>
> - Noel
>
> On 19 November 2013 20:39, bjoern.gruen...@googlemail.com
> <bjoern.gruen...@gmail.com> wrote:
> > ChemcialToolBox: A Galaxy of cheminformatic tools in a web browser
> >
> > I am very happy to finally announce the first release of
> > ChemicalToolBox!
> >
> > ChemicalToolBox (CTB) is an open source project that aims for
> > reproducible, transparent and easy accessible cheminformatic research.
> > It is based on the Galaxy [1] framework and can be installed on all unix
> > like platforms. CTB integrates several cheminformatic toolkits and
> > tools, like Open Babel, RDKit, CDK, chemfp, osra, opsin, silicos-it ...
> > in one easy to use workbench running in a web browser.
> >
> > ChemicalToolBox with installation instructions:
> > https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox
> >
> >
> > A few highlights of the CTB and its framework:
> > - every step in your analysis is logged with tool version, input dataset
> > and used parameters, enabling reproducibility of your analysis at any
> > time
> > - building entire cheminformatic protocols/workflows via drag & drop by
> > chaining small tools together. Abstracting complexness, enabling
> > creativity, like assembling lego bricks.
> > - over 40 different tools:
> > - conversion
> > - filtering (with predefined filtering rules)
> > - substructure and similarity search
> > - > 10 different fingerprints
> > - structure recognition
> > - structure depiction
> > - descriptor calculation
> > - property prediction
> > - CTB is accessible via any recent web browser, without any shell
> > knowledge. You can run a CTB instance for you lab or a whole university,
> > like we do here at the university of Freiburg
> > - CTB enables easy access to High-Performance-Computing (HPC). Based on
> > the Galaxy project, CTB can run on any Cluster/Grid setup, including
> > Cloud computing, like EC2
> > - by the means of the Galaxy Tool Shed, CTB comes with installation
> > routines of all dependencies, like Open Babel, RDKit, osra, opsin ...
> > once Galaxy is running you can install CTB with a few clicks
> > - CTB can be accessed via a REST API, for example for massively parallel
> > execution of workflows
> > - tools can be easily integrated, independently from its programming
> > language (it needs to be command line accessible)
> > - every workflow, dataset, history can be shared with a group of
> > researchers or can be made public available, enabling transparent and
> > peer-reviewed research. For example the ChemicalBox,
> > a merged database of many freely available compounds:
> >
> http://galaxy.uni-freiburg.de/u/bgruening/w/preparation-of-a-large-compound-library-by-merging-of-chemical-databases-1
> > - every tool and every tool-parameter can have (and hopefully has) an
> > exhaustive description to guide the researcher
> > - automatic build-in mutiprocessing: most of the CTB tools will split
> > the input datasets into smaller chunks before execution and merging the
> > result files after execution
> >
> > I would like to thank the cheminformatic community, for all the great
> > tools and libraries, for accepting patches and enlightening discussions!
> > I hope CTB will be a useful contribution and can open the cheminformatic
> > universe to many more researchers.
> >
> > Thanks and happy research!
> > Björn
> >
> > [1] http://galaxyproject.org
> >
> >
> >
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