Speaking of MOTMs, with the scheme as it currently stands (one new molecule a month) the deadline for the next MOTM submission will be March 1st. Any takers...?
I wonder how we might check to see if a MOTM is operating in the USA? I do remember seeing something some time ago. Might be a) nice to link if there is b) Nice to act as a global centre if there is not! Might I also suggest that we try to make available 3D coordinates for each molecule. Initially, these could be pdb, and we would need to describe the chemical/x-pdb MIME type to people so that they can configure their browser accordingly. Shortly, we expect to introduce Java Applets as well (see http://www.ch.ic.ac.uk/clic/pop.html) so that the images will not necessarily need a separate program and its configuration. If anyone wants to use other properties (JCAMP for NMR spectra; by the way, Bruker software will write out NMR spectra in JCAMP format, Smiles strings, etc etc) please let us know so that we can all document what has been done. If you have not seen it, take a look at an early project by Ben Whitaker and myself; http://www.ch.ic.ac.uk/chemical_mime.html Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/ ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver@ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa@ic.ac.uk)
On Thu, 4 Jan 1996 h.rzepa@ic.ac.uk wrote: [...]
If anyone wants to use other properties (JCAMP for NMR spectra; by the way, Bruker software will write out NMR spectra in JCAMP format, Smiles strings, etc etc) please let us know so that we can all document what has been done.
I'd support the idea of adding associated data and would be happy to convert the MOTM and its associated data into Chemical Markup Language (one a month is about right!). It provides a challenge and tests the power of the language to hold a wide subset of chemical information - spectra, coordinates, text, molecular formulae can all be incorporated. SGML (of which CML is a DTD) is seen as one of the best ways to 'future-proof' information and it is important that MOTM is archived for posterity. Make sure that all associated data is at least in ASCII form. There are already a vast number of files in chemistry which are unreadable because the original software no longer runs. For reasons which I won't go into, I am a strong believer in the value of *mirroring* important Internet resources in case machines (or institutions/people) are no longer capable of supporting the original source. BTW - if you download molecules from opther sources, make sure that you have the appropriate copyright permission. Some of the services that provide molecules are commercial and there may be restrictions on what can be done with the data.
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P. Peter Murray-Rust, Glaxo Research & Dev. (pmr1716@ggr.co.uk); (BioMOO: PeterMR) Birkbeck College, ubcg09q@cryst.bbk.ac.uk, CBMT/Daresbury mbglx@seqnet.dl.ac.uk http://www.cryst.bbk.ac.uk/PPS/index.html, http://www.dl.ac.uk/CBMT/HOME.html ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver@ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa@ic.ac.uk)
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h.rzepaļ¼ ic.ac.uk
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peter Murray-rust