From chemistry-request@ccl.net Sat May 29 05:36:56 2004 Received: from mailfe06.swip.net (mailfe06.swip.net [212.247.154.161]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4TAaoLd015123 for ; Sat, 29 May 2004 05:36:51 -0500 X-T2-Posting-ID: 442u/WtJiSHUAn31jJObTujyZw7dsLBiHq866AtC57s= Received: from [213.103.134.186] (HELO avdemo.tiscalinet.ch) by mailfe06.swip.net (CommuniGate Pro SMTP 4.2b4a) with ESMTP id 49072603 for chemistry.-at-.ccl.net; Sat, 29 May 2004 12:40:00 +0200 Message-Id: <5.0.2.1.0.20040529123445.00ac9c00.-at-.mail.tiscalinet.ch> X-Sender: barry.hardy.-at-.mail.tiscalinet.ch X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Sat, 29 May 2004 12:40:33 +0200 To: chemistry.-at-.ccl.net From: Barry Hardy Subject: Calming the Proliferation of Chemical Representations with Open Babel Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_1635662==_.ALT" X-Spam-Status: No, hits=3.7 required=7.5 tests=HTML_FONTCOLOR_BLUE, HTML_MESSAGE,MAILER_VERSION,RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --=====================_1635662==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed 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 --=====================_1635662==_.ALT Content-Type: text/html; charset="us-ascii"
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


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