Subject: W:A major release of JUMBO system is available

From: "Jan, , Labanowski" <jlabanow _(a)_ nd.edu>
Date: Thu, 17 Feb 2005 19:22:39 -0500

Posting for: Peter Murray-Rust <pm286 _(a)_ cam.ac.uk>
A major release of the JUMBO system (V4.6) is now available. It contains a
substantial kit for processing XML+CML in chemistry, including much
computational Chemistry, Java code, XSLT stylesheets, legacy converters and
tools. Its primary language is Java 1.4, though there are tools for
generating C++, Python and some F90/5 from the schema.

The home page is on our Wiki at http://wwmm.ch.cam.ac.uk/moin/Jumbo4.6 and
the initial jars will be posted during the next days. Adopters should be
able to run Java 1.4. The working code has already been imported to the CML
site at sourceforge (http://cml.sf.net) and can be checked out or browsed
at http://cvs.sourceforge.net/viewcvs.py/cml/jumbo4.6/.

There is now a substantial move towards XML as an infrastructure for
computational chemistry, especially where programs need to be chained or
where the throughput is high. CMLComp is capable of representing the
input/output of compChem programs and interfaces have already been
developed for codes such as GULP, GAMESS-US, MOPAC2003, SIESTA, and others.
We are working with groups such as CCP-1, ABINIT, FSATOM, and the Open
chemistry community.

The distribution contains several papers describing the architecture and
approach.  We have already built an automatic system for high-throughput
computing and tools for automatic conversion to XML of legacy program log
files [both of these will be reported here shortly]. We are interested in
hearing from anyone who would benefit from having an XMLised system.

JUMBO is open source and interoperates with a number of other Open source
efforts such as Jmol, Apache (Xindice, AXIS), Jchempaint/CDK, JOELib,
OpenBabel, and ABINIT and we thank many collaborators

P.

Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069