I’m delighted to announce that the first open access journal of our field, the Journal of Cheminformatics, is now live and has published its first articles. Journal of Cheminformatics is a new open access journal from Chemistry Central publishing peer-reviewed research in all aspects of cheminformatics and molecular modelling. It is run by Editors-in-Chief David [...]
Entries Tagged as 'Structure Elucidation'
March 17th, 2009 · 1 Comment · Blue Obelisk, Chemoinformatics, Conferences and Meetings, Databases, Informatics, Life of Chris, Open Access, Open Science, Open Source, People, Publishing, Scientific Culture, Structure Elucidation, Teaching, Uncategorized
January 31st, 2007 · No Comments · Chemoinformatics, Structure Elucidation
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