The Cambridge eScience Centre


Molecular Standards for the Grid: Call for early adopters

Molecular Standards for the Grid -
A DTI/e-Science Project

The high-throughtput computing envisaged on the Grid requires a standard approach to representing information and processes. We are using W3C tools and have extended them to support the molecular sciences (Chemical Markup Langauage). A key factor is the XML-isation of legacy computational codes, either by wrapping them with XML Stylesheets and parsers or by fitting XML-aware libraries into the codes themselves.

The toolkit is Openly available. It is based on:

  • Java

  • Jumbo

  • Apache HTTP Server

  • Apache Tomcat

  • Xindice

  • CDK - Chemistry Development Kit

  • JMol

  • JChemPaint

  • Condor and Condor-G

  • PHP

We have created a new approach to the dissemination of molecular information (the WorldWide Molecular Matrix). In this collaborators agree to make their data Open and in return get free computation on our Condor system. Essentially there is Open barter of information where each party adds to the other. The metadata records provenance, rights, etc. but allows the extension to domain-specific ontologies.

We are looking for early adopters who have molecular information they would agree to make Open in return for high-throughput computing.

Contact us:


Prof. Peter Murray-Rust
Phone: +44-(0)1223-763069

Dr. Yong Zhang
Phone: +44-(0)1223-334452

Joe Townsend
Phone: +44-(0)1223-334452


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