Agenda of things to work on

During the CDK 5th Anniversary workshop, we tried to set up a list of things to work on within the framework of BlueObelisk.


Peter MR sketched that they (Cambridge) will work on extracting information from CompChem programs and output stuff to CMLComp. In this context, he feels that we should agree on a way to manage dictionary.


The Steinbeck group works on tools for reading and managing spectral data (NMR, MS at the moment). They can parse data from JCAMP, display and annotate them and assign structural features to them. The tools are written in Java. They can output and input data in CMLSpect. The purpose of our efforts in this field is to support archival and retrieval of Research Output, for example to institutional repositories.

Blogging chemistry output

Peter MR sketched a scheme of collecting chemical data, for example from the literature by robotic parsing, or from theses or regular lab work, and publish those data in a blog like fashion.