- From: Egon Willighagen <egon.willighagen@gmail.com>
- Date: Mon, 23 Mar 2009 07:41:14 +0100
- To: Peter Ansell <ansell.peter@gmail.com>
- Cc: bio2rdf@googlegroups.com, w3c semweb hcls <public-semweb-lifesci@w3.org>, "public-lod@w3.org" <public-lod@w3.org>, Paul Roe <p.roe@qut.edu.au>, James Hogan <j.hogan@qut.edu.au>, Lawrence Buckingham <l.buckingham@qut.edu.au>
On Mon, Mar 23, 2009 at 12:09 AM, Peter Ansell <ansell.peter@gmail.com> wrote: > 2009/3/22 Egon Willighagen <egon.willighagen@gmail.com>: >> On Sun, Mar 22, 2009 at 1:42 AM, Peter Ansell <ansell.peter@gmail.com> wrote: >>> Do you also provide InChIKey resolution? >> >> No. That requires look up, so only works against an existing database. >> Chemspider is doing this, but is not a general solution. InChIKey's >> are not unique, though clashes rare, and not observed so far. > > I didn't think it required a lookup to derive an InChIKey given an > InChI. Ah, sorry. InChIKey can be computed, but I thought you meant resolving what structure has a given InChIKey... going from InChIKey to structure does require lookup, generation from InChIKey from structure (or InChI) does not. > I realise that clashes are rare but possible, just wondering > whether it would be supported. Leaving them out altogether just seems > like missing possibly extra information. I'll add them where missing. >>> [1] It is just that InChI's >>> can get pretty long for complex molecules and it makes it harder for >>> people to accurately copy and paste them around when needed. >> >> Indeed. However, InChIKey is less precise. RDF allowing us to be do >> things in an exact manner, I rather use InChI. >> >>> InChiKey's might be better for general use in RDF because they have a >>> guaranteed identifier length and therefore won't become cumbersome for >>> complex molecules. >> >> But can never be used for owl:sameAs like relations. > > Having them as properties could give someone a quick clue as to > whether they are looking at the same molecule. Humans do interact with > RDF (inevitably), and having short hash values can still be valuable. > Given that hashes are usually designed to amplify small changes, it is > easier than reading a 10 line InChiKey to determine whether there was > a difference. Agreed. >>> Currently all of the InChI's that I have seen have been as Literals, >>> but it would be relatively easy to also provide them as URI's to >>> provide the link since you have a resolver for them set up. >> >> That was precisely the reason why I started the service. > > Good work. Thanx for the feedback! Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/
Received on Monday, 23 March 2009 06:41:59 UTC