Cheminformatics-algorithms

This is a Haskell-based implementation of various graph algorithms frequently employed in cheminformatics. However, their use is not limited to cheminformatics alone. The project was initiated as a personal endeavor in 2013 and, to date, remains in the early stages of development.

Backend

We utilize fgl as the Haskell graph library.

Current features

• Implementation of the VF2 algorithm for graph isomorphism checks, (QuickCheck tests). ********** Implementation of the algorithm for exhaustive subgraphs enumeration. (QuickCheck tests).

To do

A lot.