Chemical Informatics Letters

Volume 14, Issue 1; January 2007

Editor: Jonathan M Goodman

Computational Crystallography Toolbox
The Computational Crystallography Toolbox is an open source component of the PHENIX (Python-based Hierarchical ENvironment for Integrated Xtallography) project to automate macromolecular structure determination. Espoir, a reverse Monte Carlo and pseudo simulated annealing code for ab initio crystal structure determination is also available.

Biomolecular Explorer 3D
Biomolecular Explorer 3D is designed to give high school biology teachers easy access to interactive 3D structures of biologically significant molecules.

User-driven search engine
Jimmy Wales, the founder of Wikipedia, is planning a commercial, user-driven search engine, with user preferences being used to rank sites.

Karypis lab
George Karypis, an Associate Professor at the Department of Computer Science and Engineering at the University of Minnesota in the Twin Cities of Minneapolis and Saint Paul. A computer scientist with and interest in Chemical Informatics.

A guide to the internet
The Association for Computing Machinery has released a guide to the internet.

Dangerous DNA?
Suppose there were a DNA sequence so dangerous that it killed any organism that contained it. If it existed, it could be found be looking for DNA sequences which are absent from all sequenced DNA. Professor Greg Hampikian has been looking for such sequences, and has found absent series which should be present if DNA were just a random sequence.

The program system MOLGEN calculates all isomers that correspond to a given molecular formula. A demo version and an on-line version are available for free. More information is available from the authors at the mathematics department of the university of Bayreuth.

JISC store
JISC, the UK Joint Information System Committee, has a project to encourage interactions between repositories of research publications and repositories of primary research data.

Tripos has sold its Discovery Research section to Provid Pharmaceuticals and its Discovery Informatics section to Vector Capital.

Chemline interface
The National Library of Medicine has just released a new Chemline interface, which allows both MDL Chime and Chemaxon Marvin to be used for input and display. This facility should be compared with the PubChem sketcher (accessible from the PubChem search page's Sketch button.

Molecular Workbench
Molecular workbench can be launched directly. It can be used to visualise simulations for science education.

Physical Properties
Arizona State University libraries have constructed an index to physical and chemical property data.

© 2007 J M Goodman, Cambridge; Chemical Informatics Letters ISSN 1752-0010
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