On Mon, Feb 10, 2014 at 11:37 AM, Saulius Gražulis <grazu...@ibt.lt> wrote:
> Dear colleagues,
>
> during the two very exciting weeks of hacking with Peter Murray-Rust, in
> Vilnius, he suggested that I join the Blue Obelisk community and the
> mailing list.
>
>
And I awarded Saulius a Blue Obelisk in recognition of the massive
contribution to chemical Open Data that COD has made. We are about to see
this expand even further.
Let me introduce myself: I am currently heading the Vilnius team of the
> Crystallography Open Database, and maintain the database site at the
> Vilnius University Institute of Biotechnology
> (http://www.crystallography.net). As such, I am very interested in
> (co)-developing free software for chemistry and crystallography, and
> sharing data. You are cordially invited to use COD, to download COD and
> to contribute to its development if you wish.
>
> Saulius and colleagues have built a superb server which can update
crystallography on a daily basis and publish it to the whole world. There
is also a strong tradition of COD members reviewing structures and I have
seen some structures with several curatorial events.
Another project which we have started recently, and which I would like
> to discuss and coordinate with you, is the Theoretical Crystallography
> Open Database (TCOD, http://www.crystallography.net/tcod/). After our
> successful development of COD (which contains experimental crystal
> structures), and after several requests from a community, we have
> started TCOD to collect published structures, computed using DFT and
> other methods.
>
> This should be of great value to those who either compute crystal
structures for predictive purpose or to compute properties.
> Peter has told me that the NWChem group, who is present on this mailing
> list :), has done a large work in developing ontologies to describe
> various computational methods and encode (meta)data in CML. It seems to
> me like a good idea to join our efforts, to make a set of descriptions
> and quality criteria endorsed by computational community, and to have a
> comprehensive representation of computation results in TCOD.
>
> The BO community is indebted to all authors of fully Open source code
(FLOSS) of which NWChem is one. The NWChem community has also been
presented with an obelisk because of not only open-sourcing the code but
their commitment to community development of vocabularies.
> I'm looking forward to hear from you!
>
> Sincerely,
> Saulius
>
> Note that we have transferred the CrystalEye data and software to Vilnius
so that it will be continually enhanced by Nick Day's great work on
extracting molecules from crystal structures and adding chemistry with
software.
P
--
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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