We are looking for a candidate for an internship/trainee position in bioinformatics/cheminformatics at the European Bioinformatics Institute (EMBL-EBI) to work on a high-performance generator for chemical structures. This position requires strong programming skills in Java, a reasonable working knowledge in chemical structures and graph theory as well as an interest in learning about Apache Hadoop […]
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 […]
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
Scientists at the University of Alberta have published a database with small molecules from human metabolism.