Chemical Informatics Letters

Volume 8, Issue 5; May 2004

Editor: Jonathan M Goodman

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Journal Prices Decrease: The American Physical Society (APS) is decreasing the subscription price of its journals, despite increases in the number of pages and papers submitted. The price decreases are a result of the use of new technology and cost-control measures. Will any other publisher follow suit?
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RSA security: What are the prime factors of 188 198 812 920 607 963 838 697 239 461 650 439 807 163 563 379 417 382 700 763 356 422 988 859 715 234 665 485 319 060 606 504 743 045 317 388 011 303 396 716 199 692 321 205 734 031 879 550 656 996 221 305 168 759 307 650 257 059 ? A hundred workstations working for three months have solved this problem - the RSA-576 Factoring Challenge and the answers are: 398 075 086 424 064 937 397 125 500 550 386 491 199 064 362 342 526 708 406 385 189 575 946 388 957 261 768 583 317 and 472 772 146 107 435 302 536 223 071 973 048 224 632 914 695 302 097 116 459 852 171 130 520 711 256 363 590 397 527. Computer cryptography depends on this factoring process being difficult. The RSA-576 challenge is easy compared with the RSA-2048 challenge - factoring a number with 617 digits - but how difficult is this, and how difficult will it remain as computers get faster and algorithms improve? How big a number is needed to effectively encrypt data securely? OpenSSL has been certified by NIST for some aspects of security, including DES Modes of Operation, and its standard strong key is based on only 128 bits.
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Library futures: The BBC reports that UK library use is declining, and if two data points are linearly extrapolated, will cease within twenty years. This seems an unreasonably pessimistic view. The Americans for Libraries Council is promoting libraries for the 21st century. The UK government department for culture, media and sport has developed a framework for the future for public libraries, and the museums, libraries and archives council aims to connect people to knowledge and information, creativity and inspiration. A project to connect public libraries to the internet is now realising the aim of providing internet access to all those who would like it by 2005.
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Opensource problems: Is an opensource approach the best to writing software? There are examples of very effective opensource projects, but others are less successful. The reasons may centre on opensource developers writing for themselves rather than for less-skilled users, and so pay less attention to interface design and documentation than a final user needs. Feed back on the design may come mainly from like-minded experts. Horror stories are available, licensing issues cannot be ignored, and an annotated chronicle has been written. Opensource is not a panacea, but a useful approach to many problems.
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NewJour: NewJour is an announcement list for new journals and newsletters that are available on-line, run from UCSD. An archive for NewJour is also available.
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Finding Physical Properties of Chemicals on the Web: Indexes of resources on properties are available at Vanderbilt and from the Chemical Engineers Resource Page. An article on this by a Buffalo librarian is available from the Haworth Press.
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Launch of DSSTox website: The Distributed Structure-Searchable Toxicity (DSSTox) Database Network provides a community forum for publishing standard format, structure-annotated chemical toxicity data files for open public access, and is run by the US Environmental Protection Agence. The files are available in Structure Data Format (SDF or SDFiles) and are simple, text files that can represent multiple chemical structures and associated data. Currently the project has data on over 2500 substances.
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Cheminformatics: This website contains links to cheminformatics programs and Cheminformatics links (300 links in more than forty categories). The site is run by Andreas Bender from the Unilever Centre for Molecular Science Informatics at the University of Cambridge.
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IUPAC names: A new draft of IUPAC's Nomenclature of Inorganic Chemistry is available for comment and can be downloaded from the IUPAC website. It includes a flowchart guiding readers to the rules they need, and an extended guide to alternative names for simple inorganic compounds.
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RSS: RDF Site Summary (RSS) is a "lightweight multipurpose extensible metadata description and syndication format". More helpfully, it is a a format for syndicating news and the content of news-like sites. A suitable program will take an RSS channel and display it as a list of items. This can also be done within a web browser. For example:
http://www.rdn.ac.uk/rss/viewer/?rss=http://www.psigate.ac.uk/rssnews/psigate.xml
uses a viewer at http://www.rdn.ac.uk/ to view an RSS channel at http://www.psigate.ac.uk/rssnews/psigate.xml, which are the Psigate RSS feeds. The technology can incorporate molecules: CMLRSS.
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Universal NMR Databases for Contiguous Polyols: Professor Kishi from Harvard University, has assembled a large database of NMR spectra for polyols, which has been published by the American Chemical Society (Higashibayashi, S.; Czechtizky, W.; Kobayashi, Y.; Kishi, Y. "Universal NMR Databases for Contiguous Polyols" J. Am. Chem. Soc. 2003, 125, 14379-14393.)
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Laboratory of Mathematical Chemistry: The LMC was founded in 1983, in the town of Bourgas, on the Black sea coast, as a laboratory for property modelling in Bourgas Professor Assen Zlatarov University. It was first headed by Professor Danail Bonchev, member of the Bulgarian Academy of Sciences, who has worked at the Virginia Commonwealth University's Center for the Study of Biological Complexity. Amongst its research projects, the LMC has produced MetaPath (Consolidation and management of metabolism information) and a centralised database (for all chemicals in regulatory agencies).