Hi,
December's MOTM is Hemlock (coniine), which is the poison famous for
killing Socrates. It has been written by John Huggins from Thrybergh
Comprehensive School, Rotherham. HTML and Chime versions are available
at:
http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm#dec2002
Regards,
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Dr Paul May, School of Chemistry, University of Bristol, UK
tel: +44 (0)117 928-9927 fax: +44 (0)117 925-1295
<mailto:paul.may@bris.ac.uk> Mobile: 07811371539
Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm>
Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm>
"It's a proven fact. There's no scientific evidence for it, but it's still
a fact." Dr Fox, Brass Eye.
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chemweb: A list for Chemical Applications of the Internet.
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List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)
The CML (Chemical Markup Language) DTD has now been
upgraded to conform to the W3C [1] specification for Schemas.
All specifications and software are OpenSource/OpenData.
The basic chemical concepts of CML are not significantly changed and Version 1
will continue to be usable. There are several advantages to the use of Schemas:
1. he syntax of CML documents is considerably simpler and less verbose
(e.g. the "builtin" attribute is no longer necessary)
2. there is much stronger datatyping; elements can be validated against the
Periodic tables and floats, integers etc are fully supported
3. they support XML namespaces so designs can be modular
4. modern XML software concentrates on Schemas rather than DTDs
This has allowed us to create a modular design with the following components:
- CMLCore which is reused by other modules
- STMML [2] which supports numeric data, scalars, arrays, matrices, dictionaries,
metadata and experimental procedures.
- CML also interoperates with major W3C languages such as XHTML, MathML
and SVG [3]. With these complete chemical documents
(such as publications) can be created, queried, processed and rendered.
Several other modules in this family are under active development
- Computational Chemistry Markup Language (CCML) whose first phase is
being presented to a CLRC [4] meeting of early adopters from UK eScience
projects this week. CCML will be run as an Open community activity to develop
XML support for all aspects of Computational chemistry. We shall announce
details of the mailing list very shortly.
- CMLReaction. CML already supports reactions and this functionality is
being refactored and expanded into a separate module.
- CMLQuery. This is being built on the emerging XML Query language
CML modularity relies heavily on the creation of dictionaries
and this is being handled as part of the IUPAC XML Dictionary project.
The CML and STMML Schemas can be found as XML, XHTML and PDF[*] at
http://www.xml-cml.org and will also be posted in the repository at http://cml.sourceforge.net shortly.
The distribution contains many examples of CML and STMML which have been validated
against the Schema with 3 independent toolkits [5].
This project is part of the molecular family of OpenSource projects such
as OpenBabel, BKChem, and JUMBO, all of which now have CML2
functionality.
Peter Murray-Rust
Henry Rzepa
[1] World Wide Web Consortium
[2] Scientific Technical Medical Markup Language
[3] Scalable Vector Graphics
[4] Central Laboratory of the Research Councils (UK)
[*] all specifications are autogenerated by XML technology.from the original schema document.
[5] Apache/Xerces, MSIE MSXML4, IBM Schema validator.
--
Henry Rzepa.
+44 (0870) 132 3747 (eFax) +44 0778 6268 220 (Mobile)
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College, London, SW7 2AY, UK.
chemweb: A list for Chemical Applications of the Internet.
To post to list: mailto:chemweb@ic.ac.uk
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List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)
The link
http://www.technologyreview.com/articles/freedman1102.asp
has a fascinating discussion of generating holograms using computers. The
examples are chemical!
--
Henry Rzepa.
+44 (0870) 132 3747 (eFax) +44 0778 6268 220 (Mobile)
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College, London, SW7 2AY, UK.
chemweb: A list for Chemical Applications of the Internet.
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List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)