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InChI as an LSID for molecules

From: Peter Murray-Rust <pm286@cam.ac.uk>
Date: Thu, 14 Apr 2005 20:43:07 +0100
Message-Id: <6.0.1.1.0.20050414202523.01c37fe0@pop.hermes.cam.ac.uk>
To: public-semweb-lifesci@w3.org
Cc: nick Day <nicholas.day@lincoln-oxford.com>,<h.rzepa@ic.ac.uk>

At SWLS2004 We presented the IUPAC InChI as an approach to LSID for 
molecules in life sciences:

<http://lists.w3.org/Archives/Public/public-swls-ws/2004Sep/att-0026/inchi.html>http://lists.w3.org/Archives/Public/public-swls-ws/2004Sep/att-0026/inchi.html

and with evidence of its value:
http://lists.w3.org/Archives/Public/public-swls-ws/2004Oct/att-0019/

The full stable release of InChI comes out this week, and Nick Day 
(Cambridge) has prepared an FAQ:
http://wwmm.ch.cam.ac.uk/inchifaq
which should answer most questions.

An increasing number of bio-resources now use InChI.
PubChem: http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=17647
and we have converted the NCI, e.g.
http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere?cid=db (which shows its use 
in a database)

and KEGG collections, e.g.
http://wwmm.ch.cam.ac.uk/data/kegg/cml_inchi/C12424.cml

We talked today with the MSD group at EBI (who have adopted CML) about 
adding InChI to the export.

I'd be happy to answer any questions here about its potential use as an 
LSID. So far we have found it robust in both databases, Web search engines 
and software.

P


Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069 Fax: +44 1223 763076
Received on Friday, 15 April 2005 06:07:05 GMT

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