… with a reasonably small footprint … and we’ll soon have one that is actually usable. Well, with the JChemPaint applet, as used in NMRShiftDB, we do have an open source structure drawing applet available but we (as in “the makers”) have to admit that it still has a pretty big foot print. If you […]
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 […]
Recent Bug Fixes and Improvements in the StructureDiagramGenerator (SDG) class of the Chemistry Development Kit (CDK) initiated a discussion on the need to refactor the CDK SDG code in order to make it more maintainable and extensible. This motivates me to write a series of blog items on the subject. This is the first one, […]
The Chemistry-Information-Computer (CIC) division of the German Chemical Society announces the 3. German Conference on Chemoinformatics (21. CIC-Workshop) to be held in Goslar, Germany, November 11-13, 2007.
We (my group) combined a couple of methods from various of our projects (Bioclipse, CDK, NMRShiftDB, SENECA and LUCY) to create a very simple setup of Computer-Assisted Structure Elucidation. We demonstrated it with the carbon spectrum of a-pinene InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
The Workshop “Chemoinformatics in Europe: Research and Teaching” assembled on May 29-31, 2006 in Obernai, France 100 scientists from 18 European countries as well as from USA and Canada.
The 2. German Conference on Chemoinformatics is now open for registration. Visit http://www.gcc-cic.de to find the 2. Circular with the conference program and a registration form
Here’s are abstracts one of two talks that I will give at the upcoming national ACS meeting in San Francisco