[OTDev] Compound API

Christoph Helma helma at in-silico.de
Fri Nov 6 12:37:54 CET 2009


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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