The special issue of J. Cheminf on "Visions of a semantic Molecular Future"
is now out (actually 2 weeks old). many pubs are still being
edited/finalised.
http://www.jcheminf.com/series/semantic_mol_future
There are fifteen articles - 11 from the Unilever centre and 4 guest
contributions. Several are already flagged as highly accessed (e.g. > about
1000 in 2 weeks).
http://www.jcheminf.com/articles/top/browse.asp
I am particularly pleased that the Blue Obelisk paper
http://www.jcheminf.com/content/3/1/37 is one of these.
*Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk
five years on*
*Noel M O'Boyle [image: email] <[email protected]>, Rajarshi Guha [image:
email] <[email protected]>, Egon L Willighagen [image:
email]<[email protected]>,
Samuel E Adams [image: email] <[email protected]>, Jonathan Alvarsson [image:
email] <[email protected]>, Jean-Claude Bradley [image:
email] <[email protected]>, Igor V Filippov [image:
email]<[email protected]>,
Robert M Hanson [image: email] <[email protected]>, Marcus D Hanwell [image:
email] <[email protected]>, Geoffrey R Hutchison [image:
email]<[email protected]>,
Craig A James [image: email] <[email protected]>, Nina Jeliazkova [image:
email] <[email protected]>, Andrew SID Lang [image:
email]<[email protected]>,
Karol M Langner [image: email] <[email protected]>, David C
Lonie [image:
email] <[email protected]>, Daniel M Lowe [image: email]<[email protected]>,
Jerome Pansanel [image: email] <[email protected]>, Dmitry Pavlov [image:
email] <[email protected]>, Ola Spjuth [image:
email]<[email protected]>,
Christoph Steinbeck [image: email] <[email protected]>, Adam L
Tenderholt [image:
email] <[email protected]>, Kevin J Theisen [image:
email]<[email protected]>and Peter
Murray-Rust [image: email] <[email protected]>*
*Journal of Cheminformatics* 2011, *3**:*37doi:10.1186/1758-2946-3-37
There are also other papers on Blue Obelilsk software and approaches
(OSCAR4, CMLLite, etc.). And, although it's not part of the special
issue,Open Babel came out about 3 weeks ago and is also highly accessed.
http://www.jcheminf.com/content/3/1/33
Open Babel: An open chemical toolbox
*Noel M O'Boyle*1 [image: email] <[email protected]>, *Michael
Banck*2 [image:
email] <[email protected]>, *Craig A James*3 [image:
email]<[email protected]>,
*Chris Morley*4 [image: email] <[email protected]>, *Tim
Vandermeersch*4 [image:
email] <[email protected]> and *Geoffrey R Hutchison*5 [image:
email] <[email protected]>
*Journal of Cheminformatics* 2011, *3**:*33doi:10.1186/1758-2946-3-33
What this means is that the Blue Obelisk, its people and its
software/standards/data are being taken very seriously and widely used. Open
has to be the future of chemistry (At present I am working with PNNL/NWChem
to interface NWChem to CML and therefore Blue Obelisk software).
There are many contributors who have had to be brave to partcipate (perhaps
loss of traditional reward or working outside day job). To everyone enormous
thanks.
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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