[Joelib-devel] Open data vision - was Re: [Joelib-help] ACS Meeting]

[Peter Murray-R. <pm...@ca...>]

At 16:20 24/02/2005 +0100, Joerg K. Wegner wrote:
>Hi Peter,
>
>is this correct:

Yes! We should probably continue the discussion of personal meetings=20
offlist, but we hope to be demoing some exciting stuff. Essentially I want=
=20
to show that **IF** scientific data is freely available then very powerful=
=20
analyses of journals can be made. For example we can now
- read the TOC for acta cryst E
- extract each paper
- extract each CIF
- convert to CML
- create InChI
- look it up in our repository
- if new, compute simple properties (MWt, formula)
- create 2D layout
- run MOPAC/GAMESS

we want to extend that to
- compute JOELib descriptors and we would probably do that through a web=20
service.

So the question is then simply:
- do publishers permit this or do they forbid it?

P.

>session: The Future of Scientific Publishing
>http://oasys2.confex.com/acs/229nm/techprogram/
>chair: Guenter Grethe
>9:05 AM Open access and the Chemical Semantic Web
>         Peter Murray-Rust, Henry S. Rzepa
>9:35 AM RDF-based molecular relationships, the Semantic Web and the future=
=20
>of scientific publishing
>         Henry S. Rzepa, Omer Casher, Peter Murray-Rust
>Convention Center -- Room 33B, Oral
>
>BTW, both of my lectures are in
>Convention Center -- Room 33A, Oral
>
>I will arrive at the weekend, so i hope i will manage to come to your=20
>lecture on monday.
>
>Kind regards, Joerg
>
>>At 13:27 24/02/2005 +0100, Joerg K. Wegner wrote:
>>
>>>Hi all,
>>>
>>>i'm presenting two lectures at the ACS meeting and i have seen that=20
>>>Rajarshi Guha is also there. Anyone else?
>>
>>excellent. I and Henry will be there. I shan't stay the whole time so we=
=20
>>should plan our timetables. Henry and I are both speaking at the Open=20
>>Access session.
>>This will be a great opportunity to meet each other, find out exactly=20
>>where we are and to make tentative plans. Today we managed to create some=
=20
>>simple but impressive workflows and webservices and would be keen to bind=
=20
>>JOELib into them.
>>P.
>>
>>>Here are the topics of my talks, for both i used JOELib using some=20
>>>interal source code, still not publicly available until published:
>>>
>>>Difference in vector-based and graph-based coding for ADME prediction.
>>>J. K. Wegner, A. Zell
>>>The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005.
>>>Session: ADME/tox Informatics
>>>http://oasys2.confex.com/acs/229nm/techprogram/S17408.HTM
>>>Chair: O. F. G=FCner
>>>
>>>Relevance of feature selection for clustering molecules.
>>>J. K. Wegner, F. Sieker, A. Zell
>>>The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005.
>>>Session: Applications of Information Theory in Chemistry
>>>Chairs: V. Shanmugasundaram and G. M Maggiora
>>>http://oasys2.confex.com/acs/229nm/techprogram/S16537.HTM
>>>
>>>And here is the link to the full scientific program:
>>>http://oasys2.confex.com/acs/229nm/techprogram/
>>>
>>>Kind regards, Joerg
>>>--

Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069