Using Connotea for CrystalEye data checking

February 5, 2008

CrystalEye is a repository of crystallographic data. It’s built by a software system written by Nick Day that uses sections of Jumbo and CDK for functionality. It isn’t feasible for Nick to curate all this data (>100,000 structures) manually, and software bugs are a fact of life, so errors creep in.

Egon Willighagen and Antony Williams (ChemSpiderMan) have been looking at the CrystalEye data, and have used their blogs (as well as commenting on PM-R’s) to feed issues back. This is a great example of community data checking. Antony suggested that we implement a “Post a comment” feature on each page to make feedback easier. This is a great idea, so we had a quick think about it and propose a web2.0 alternative mechanism: Connotea.

To report a problem in CrystalEye, simply bookmark an example of the problem with the tag “crystaleyeproblem”, using the Description field to describe the problem. All the problems will appear on the tag feed.

When we fix the problem we’ll add the tag “crystaleyefixed” to the same bookmark. If you subscribe to this feed, you’ll know to remove the crystaleyeproblem tag.

In the fullness of time, we’re planning to use connotea tags to annotate structures where full processing hasn’t been possible (uncalculatable bond orders, charges etc).

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