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Re: RDF for molecules, using InChI

From: Egon Willighagen <egon.willighagen@gmail.com>
Date: Tue, 21 Aug 2007 21:48:34 +0200
Message-ID: <6aeb064b0708211248o5016ce91k347494f1630fa4b9@mail.gmail.com>
To: "Eric Neumann" <eneumann@teranode.com>
Cc: public-semweb-lifesci@w3.org

Hi Eric,

On 8/21/07, Eric Neumann <eneumann@teranode.com> wrote:
> My question (without knowing the true scale of what you had) was simply to
> see if a mechanism existed that told me "which molecules at OpenMolecules
> are URI-resolvable as RDF?".

There is no such list yet, but will put creating one on my TODO list.

>  I guess having a master list that points to each (your second option) would
> be easiest to use. ANother way to put it, would be to offfer an InChi (or
> InChI URI) query service that either returned a compound if you had a record
> of it, or said "Not Found".

Right. The idea behind the service was to aggregate info from various
resources about a certain molecule. The downside is that it will
always returns something, the good thing is that it does not require
an index to keep synchronized with external resources.

>  The curious thing of Compounds and InChI is that one can actually create
> new URIs for any imaginable compound (i.e., not even stored) that are
> resolvable as long as 1) the InChI syntax is correct, and 2) the structure
> defined by the InChI is plausible. This has some interesting consequences
> regarding virtualizing entities on the Semantic Web with structure content
> simply by giving them a InChi URI...

Indeed.

Egon

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Received on Tuesday, 21 August 2007 19:49:06 GMT

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