Faster Substructure Search in the CDK

The CDK uses the UniversalIsomorphismTester to perform graph and subgraph isomorphism. However it’s not very efficient and this shows when performing substructure searches over large collections. A quick test where I compared the CDK code to OpenBabel’s obgrep showed that the CDK is nearly forty times slower than OpenBabel. Improvements in this code will enhance […]

Computational Research and Software in Academia

This paper by Prof. Tim Pederson in the Journal of Computational Linguistics highlights the need for authors of computational linguistics papers to release working software that can be used to reproduce results in their papers. While the paper focuses on the field of computational linguistics (CL), the discussion is perfectly applicable to other fields that […]