[OTDev] Compound API
Christoph Helma helma at in-silico.deFri Nov 6 12:37:54 CET 2009
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Dear Nina, All, I have added application/rdf+xml as an additional (optional) mime type. Christoph > Christoph Helma wrote: > > Excerpts from Nina Jeliazkova's message of Fri Nov 06 11:25:14 +0100 2009: > > > >> Dear Christoph, All, > >> > >> Christoph Helma wrote: > >> > >>> Dear all, > >>> > >>> I have started to summarize our API discussions in order to finalize > >>> version 1.1. I will try to integrate our discussions into the API > >>> proposals on the website and inform you as soon as a component is ready. > >>> I would like to resolve the last issues as far as possible on the > >>> website and on the mailinglist before heading for a final virtual > >>> meeting. > >>> > >>> Lets start with an easy one: > >>> http://opentox.org/dev/apis/api-1.1/structure > >>> > >>> > >> This should be fine so far, we could add additional mime type for RDF. > >> > > > > What should be the content of the RDF representation - should it > > indicate eg. external resources for the compound (using e.g. the > > owl:sameAs predicate)? > > > > > A start point could be the OpenMolecules service Egon ponted at some > time ago, for example: http://rdf.openmolecules.net/?InChI=1/CH4/h1H4 > > <?xml version="1.0"?> > <?xml-stylesheet type="text/xsl" > href="http://rdf.openmolecules.net/html.xsl"?> > <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" > xmlns:dc="http://purl.org/dc/elements/1.1/" > xmlns:iupac="http://www.iupac.org/" > xmlns:rdfomn="http://rdf.openmolecules.net/#" > xmlns:owl="http://www.w3.org/2002/07/owl#"> > > <rdf:Description > rdf:about="http://rdf.openmolecules.net/?InChI=1/CH4/h1H4"> > > <dc:identifier>info:inchi/InChI=1/CH4/h1H4</dc:identifier> > <iupac:inchi>InChI=1/CH4/h1H4</iupac:inchi> > > </rdf:Description> > > <rdf:Description > rdf:about="http://rdf.openmolecules.net/?InChI=1/CH4/h1H4"> > > <dc:source>Chemical blogspace</dc:source> > > <pubchem:cid > xmlns:pubchem="http://pubchem.ncbi.nlm.nih.gov/#">297</pubchem:cid> > <pubchem:name > xmlns:pubchem="http://pubchem.ncbi.nlm.nih.gov/#">methane</pubchem:name> > <cb:discussedBy > > xmlns:cb="http://cb.openmolecules.net/#">http://chem-bla-ics.blogspot.com/2008/0 > 9/ubiquity-fun-entering-semantic-markup.html</cb:discussedBy> > <cb:discussedBy > > xmlns:cb="http://cb.openmolecules.net/#">http://chem-bla-ics.blogspot.com/2007/0 > 9/tagging-molecules-mashup-of-connotea.html</cb:discussedBy> > > </rdf:Description> > > <rdf:Description > rdf:about="http://rdf.openmolecules.net/?InChI=1/CH4/h1H4"> > > <dc:source>ChEBI</dc:source> > > <rdfomn:chebiid>CHEBI:16183</rdfomn:chebiid><owl:sameAs > rdf:resource="http://bio2rdf.org/chebi:16183"/> > </rdf:Description> > > > <rdf:Description > xmlns:owl="http://www.w3.org/2002/07/owl#" > rdf:about="http://rdf.openmolecules.net/?InChI=1/CH4/h1H4"> > > <dc:source>DBPedia</dc:source> > <owl:sameAs rdf:resource="http://dbpedia.org/resource/Methane"/> > > </rdf:Description> > <rdf:Description > xmlns:owl="http://www.w3.org/2002/07/owl#" > rdf:about="http://rdf.openmolecules.net/?InChI=1/CH4/h1H4"> > > <dc:source>NMRShiftDB</dc:source> > > <rdfomn:nmrmolid>20029286</rdfomn:nmrmolid> > <owl:sameAs > rdf:resource="http://pele.farmbio.uu.se/nmrshiftdb/?moleculeId=20029286"/> > > </rdf:Description> > > </rdf:RDF> > > It contains pointers to same resources, as well as the links to the > source of the information. > >> Another discussion point is should we add at this place some querying > >> functionality, like in IN-SILICO services > >> http://webservices.in-silico.ch/compound/v0/c1ccccc1/match/N ? > >> > > > > I for the next version of our services I have moved substructure > > matching (as well as similarity calculations) to the algorithm component > > (although they are technically performed within the compound > > (substructure matching) and dataset (similarity calculations) > > components. > > > OK, we'll discuss then there. > > Best regards, > Nina > > Best regards, > > Christoph > > _______________________________________________ > > Development mailing list > > Development at opentox.org > > http://www.opentox.org/mailman/listinfo/development > > >
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