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.
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.