PAC on Graphical Representation Standards for Chemical Structure Diagrams
The February issue (V80, No 2, P 277-410) of IUPAC’s Pure and Applied Chemistry Journal has a 133 pages of IUPAC recommendations for the Graphical Representation Standards for Chemical Structure Diagrams. In the Blue Obelisk context, this material is both valuable for the development of our structure representation and editing tools (JChemPaint, JCPViewer) as well as for Structure Diagram Generator (SDG) in the Chemistry Development Kit (CDK).
While the details discussed there are not particularly surprising to the educated chemist, the value of the material lies in that it is a quite complete collection of cases to take into consideration. It would be a nice document to base the next JCP-rendering-engine-related summer of code on (Not sure how far Egon and Niels got last time) and there are certainly some things which could very quickly improve the quality of output from CDK SDG, the simplest example being a horizontal alignment of the molecules longest axis.
And if you think, yes, this would be a nice project for me to help those Blue Obelisk projects, please let me know 🙂
Categorised as: Blue Obelisk, Chemistry Development Kit, Chemoinformatics, IUPAC CPEP, Open Standards
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