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 > > > ------------------------------------------------------------------------------ > Shape the Mobile Experience: Free Subscription > Software experts and developers: Be at the forefront of tech innovation. > Intel(R) Software Adrenaline delivers strategic insight and game-changing > conversations that shape the rapidly evolving mobile landscape. Sign up now. > http://pubads.g.doubleclick.net/gampad/clk?id=63431311&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Shape the Mobile Experience: Free Subscription Software experts and developers: Be at the forefront of tech innovation. Intel(R) Software Adrenaline delivers strategic insight and game-changing conversations that shape the rapidly evolving mobile landscape. Sign up now. http://pubads.g.doubleclick.net/gampad/clk?id=63431311&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
