Subject: Calming the Proliferation of Chemical Representations with Open Babel

From: Barry Hardy <barry.hardy.-at-.tiscalinet.ch>
Date: Sat, 29 May 2004 12:40:33 +0200

I am pleased to announce the presentation of our first Open Source seminar 
on eCheminfo (http://echeminfo.com) which is now available for viewing:

Calming the Proliferation of Chemical Representations with Open Babel
Dr. Geoffrey Hutchison, Cornell University

Modern chemistry delivers a vast volume of data in many forms and 
representations. One key challenge to cheminformatics is not only the 
archival and analysis of chemical databases, but the interconversion of 
multiple types of chemical data. From simply reading molecular modeling 
results to representing experimental crystallographic results, an 
increasing number of incompatible file formats and representations exist 
for chemical data. New, flexible standards such as Chemical Markup Language 
(CML) and IUPAC Chemical Identifier (IChI) have been developed but are slow 
to be adopted.

The Open Babel project is an open source development effort to provide an 
open, cross-platform chemical software library for interconversion of 
chemical file formats, molecular representations, and other chemical data. 
The open source process allows for collaborative software development, 
thorough testing and rapid bug-fixing. The project aims to facilitate open 
chemical software development and conversion of legacy chemical data, as 
well as to provide an open "toolkit" for computational chemists and 
cheminformatics.

In an extended interview with Geoff Hutchison we also discuss many related 
topics including the issues involved in managing such an open source 
project, GPL licence issues, use of Open Babel with commercial software, 
extension to analytical chemistry data, relationship with other Open Source 
initiatives, and standardising on fewer file formats and representations.

You can listen to the full talk of Geoff Hutchison and interview with audio 
on the eCheminfo Hub at
http://echeminfo.com/

Barry Hardy

Barry Hardy, PhD
Douglas Connect
Zeiningen, Switzerland
www.douglasconnect.com