Great talk about CDK 2.0 capabilities by John May at ACS meeting in Washington
John May gave a great talk about the capabilities of the 2.0 release of the Chemistry Development Kit (CDK) in a CINF session at the ACS meeting in Washington.
John May gave a great talk about the capabilities of the 2.0 release of the Chemistry Development Kit (CDK) in a CINF session at the ACS meeting in Washington.
Together with our collaborator Mark Viant in Birmingham, Robert Hall in Wageningen and Laura Reed at the University of Alabama, the MetaboLights team has just published an article where we argue that the mandatory inclusion of discovered lists of metabolites in submissions to the MetaboLights database leads to the automatic or better crowd-sourced assembly of […]
PhD student Rachel Spicer, last woman standing in my research group in Cambridge, has just published her review on navigating freely-available software tools for metabolomics analysis. The review presents a comprehensive list of the most widely used freely available software and tools that are used primarily in metabolomics. [tpsingle key=”Spicer:2017jc”]
The Michael-Stifel Center in Jena promotes interdisciplinary research and teaching in the field of data-driven and simulation-based sciences. For us, this is a great opportunity to interact with groups interested in all core areas in data-driven science, model-data-integration, simulation sciences and high-performance computing.
We have been co-organising the EMBO Course for Computational Metabolomics in Cambridge for the last four years. The next course has now been announced and is open for applications. The course is usually heavily oversubscribed, but it is worth applying. One week of great fun with excellent teachers and students. Date: Monday 5 - Friday 9 February 2018 Venue: European Bioinformatics Institute (EMBL-EBI) - Wellcome […]
Postdoc position and phd positions are available in our group at Jena University, Germany. The successful candidates will work in an exciting network of local and international collaborations, such as the PhenoMeNal project funded by the European Commission in their Horizon2020 framework program. Open Positions: Postdoc: We are looking for a talented cheminformatician, bioinformatician or […]
It is our pleasure to join the German Network for Bioinformatics (de.NBI) as an associate member.
We would like to extend a warm welcome to our new group member Dr. Maria Sorokina who joins us from the University of Cologne. Maria will work with us on aspects of enzyme bioinformatics for the elucidation of metabolomes.
We had the privilege to contribute to a novel data format – NMReData – to report 1D and 2D NMR data and their assignments to chemical structures. To quote from NMReData.org: “ We use the existing âStructure Data Formatâ (suffix: .sdf) files containing a chemical structure (in the .mol format) and SDF tags. The SDF tags allows to associate to […]