Category Archives: chemistry

Chemistry, Chess and Computers

Posted on September 21, 2006 by pm286

Sometime in the 1970’s the Amer. Chem. Soc. published a review of Computers in Chemistry (cannot remember date or title and I’ve lost my copy) and it has remained an inspiration ever since. In it was summarised the work of … Continue reading →

Posted in chemistry, open issues, programming for scientists | 8 Comments

OSCAR reviews a journal

Posted on September 17, 2006 by pm286

In the last post I described OSCAR, which can review and extract chemical data from published articles. Here is how I used it to review the Beilstein Journal of Organic Chemistry The BJOC unlike most other chemistry journals encourages reader’s … Continue reading →

Posted in chemistry, open issues | 1 Comment

OSCAR, the chemical data checker

Posted on September 17, 2006 by pm286

I spent yesterday reviewing the data in BJOC (the Beilstein Journal of Organic Chemistry) (articles). This is a new (ca. 1 year) and important journal as it is the first free-to-author and free-to-read journal in chemistry, supported by the Beilstein … Continue reading →

Posted in chemistry, open issues | 6 Comments

GIFs and other horrors

Posted on September 16, 2006 by pm286

The GIF (and its extended family of PNG, JPEG, TIFF, BMP, etc.) are major destroyers of scientific data. This post shows why they should be avoided for much scientific data. (The GIF has additional infamy through the patent fiasco). In … Continue reading →

Posted in chemistry, general | 5 Comments

Useful Chemistry: Publish and be…?

Posted on September 16, 2006 by pm286

It was great to meet Jean-Claude Bradley, the guru of the Useful Chemistry blog at the Am. Chem. Soc meeting. The Useful chemistry blog has a remarkable and valuale feature – J-C publishes chemistry as it is being done. To … Continue reading →

Posted in "virtual communities", chemistry, open issues | Leave a comment

Blue Obelisk Award – Geoff Hutchison of OpenBabel

Posted on September 14, 2006 by pm286

A major problem in chemistry is that there is a plethora of file formats and it continues to get worse. Each manufacturer thinks they are the centre of the world and everyone else will use their approach. So they make … Continue reading →

Posted in "virtual communities", chemistry | 2 Comments

Blue Obelisk Award – Christoph Steinbeck of CDK

Posted on September 14, 2006 by pm286

Last night we met at the Thirsty Bear pub in San Francisco. This was the second anniversary of the first BO meeting (in San Diego). There were nine of us, and the membership and programs are growing. People are taking … Continue reading →

Posted in "virtual communities", chemistry, open issues | Leave a comment

Blue Obelisk Award – Bob Hanson of Jmol

Posted on September 14, 2006 by ojd20

The Blue Obelisk Open Source group has now achieved a critical mass of high quality software, especially in chemoinformatics, chemical text analysis, editing and infrastructure such as markup languages (CML). We are begginning to be taken seriously and more collaborators … Continue reading →

Posted in chemistry, open issues | 2 Comments

ACS Presentation III

Posted on September 11, 2006 by pm286

The presentation – which was in the Cyberinfrastructure session – went well except for one tiny problem – no Internet though I asked for it the day before. Conference Centre in San Francisco – you might think it had default … Continue reading →

Posted in "virtual communities", chemistry | Leave a comment

A new Recruit to Open Source

Posted on September 10, 2006 by pm286

We’ve got a new cybercollaborator! This is how things happen in the world of the Blue Obelisk… The exciting thing is that anyone – with hard, careful work and the respect of their peers can become a highly valuable – … Continue reading →

Posted in "virtual communities", chemistry, open issues | 6 Comments