Re: [BlueObelisk-discuss] [OTDev] Quixote project for computational chemistry and future possibilities for Blue Obelisk
On Sun, Oct 24, 2010 at 10:13 AM, Nina Jeliazkova jeliazkova.n...@gmail.com wrote: Perhaps we can collaborate with reusing/extending existing OpenTox REST services with similar functionality and sharing experience with development of web services based on RDF . Perhaps as a start the data can just be pulled and put in one of the current OpenTox servers? Egon -- Dr E.L. Willighagen Postdoctoral Research Associate University of Cambridge Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers -- Nokia and ATT present the 2010 Calling All Innovators-North America contest Create new apps games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
Re: [BlueObelisk-discuss] [OTDev] Quixote project for computational chemistry and future possibilities for Blue Obelisk
On 25 October 2010 12:07, Egon Willighagen egon.willigha...@gmail.comwrote: On Sun, Oct 24, 2010 at 10:13 AM, Nina Jeliazkova jeliazkova.n...@gmail.com wrote: Perhaps we can collaborate with reusing/extending existing OpenTox REST services with similar functionality and sharing experience with development of web services based on RDF . Perhaps as a start the data can just be pulled and put in one of the current OpenTox servers? No problem with this - do you have in mind particular piece of data to start with ? Nina Egon -- Dr E.L. Willighagen Postdoctoral Research Associate University of Cambridge Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ___ Development mailing list developm...@opentox.org http://www.opentox.org/mailman/listinfo/development -- Nokia and ATT present the 2010 Calling All Innovators-North America contest Create new apps games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
Re: [BlueObelisk-discuss] [OTDev] Quixote project for computational chemistry and future possibilities for Blue Obelisk
On Mon, Oct 25, 2010 at 11:13 AM, Nina Jeliazkova jeliazkova.n...@gmail.com wrote: Perhaps as a start the data can just be pulled and put in one of the current OpenTox servers? No problem with this - do you have in mind particular piece of data to start with ? Check here... http://quixote.wikispot.org/Front_Page And check Peter's blog post today: http://wwmm.ch.cam.ac.uk/blogs/murrayrust/?p=2668 E. -- Dr E.L. Willighagen Postdoctoral Research Associate University of Cambridge Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers -- Nokia and ATT present the 2010 Calling All Innovators-North America contest Create new apps games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
Re: [BlueObelisk-discuss] [OTDev] Quixote project for computational chemistry and future possibilities for Blue Obelisk
On 25 October 2010 12:16, Egon Willighagen egon.willigha...@gmail.comwrote: On Mon, Oct 25, 2010 at 11:13 AM, Nina Jeliazkova jeliazkova.n...@gmail.com wrote: Perhaps as a start the data can just be pulled and put in one of the current OpenTox servers? No problem with this - do you have in mind particular piece of data to start with ? Check here... http://quixote.wikispot.org/Front_Page OK, thanks. OpenTox dataset services accepts CML for upload (it's just POST via OpenTox API), so this is trivial. This one http://neptuno.unizar.es/files/public/datasets/Quixote/examples/HCO-L-Ala-NH2.cml is already here http://ambit.uni-plovdiv.bg:8080/ambit2/dataset/5552 It could be GET in several formats , including RDF, CML, MDL SMILES ( HTTP Accept header) For gaussian files it should be feasible as well, does CDK reads gaussian files ? Once uploaded it automatically becomes structure searchable and searchable by any properties in the uploaded file, not mentioning all OpenTox algorithms can be applied. Similarity search as an example http://ambit.uni-plovdiv.bg:8080/ambit2/query/similarity?type=urlsearch=http%3A%2F%2Fambit.uni-plovdiv.bg%3A8080%2Fambit2%2Fcompound%2F163144%2Fconformer%2F506335threshold=0.7feature_uris[]=max=100 And check Peter's blog post today: http://wwmm.ch.cam.ac.uk/blogs/murrayrust/?p=2668 OK. Nina E. -- Dr E.L. Willighagen Postdoctoral Research Associate University of Cambridge Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ___ Development mailing list developm...@opentox.org http://www.opentox.org/mailman/listinfo/development -- Nokia and ATT present the 2010 Calling All Innovators-North America contest Create new apps games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
