Research

I work on formal methods for modelling and analysing chemical systems (algorithmic cheminformatics) and combine it with algorithm engineering to obtain implementations that are useful in practice. I am in general interested in algorithmics (in particular graph algorithms) and generic programming.

See also:

• The Algorithms Group homepage.
• The Cheminformatics Group homepage.

Software

The development of new methods in algorithmic cheminformatics has resultet in multiple software packages, libraries, and incidental open source contributions. See also my GitHub page.

• MedØlDatschgerl (MØD): a package for graph-based cheminformatics.
• GraphCanon: a C++ library with an algorithm framework for graph canonicalization, graph isomorphism, and computation of automorphism groups of graphs.
• GraphCanon Visualizer: a visualizer for the GraphCanon library, showing and animaing how a canonicalization run proceeded. Try it here.
• PermGroup: a C++ library working efficiently with permutation groups.
• Sphinx: Sphinx is a documentation tool that supports multiple programming languages (domains). I am the author and maintainer of the C++ domain.