Monday, May 21, 2012

Testing hard algorithms

Programming is hard. Various techniques help simplify programming, but sometimes the only way to implement something is to think a lot while writing a thousand lines of lightly-tested code, then put the code through a diverse set of tests until you're not longer worried that it's going to fail in unexpected ways. I wrote a long, reflective essay on testing hard algorithms, using my recent MCS work to provide structure.

Thursday, May 17, 2012

Topologically non-planar molecules

Chemists and mathematicians interpret "non-planar" differently. Very few small molecular graphs are non-planar, in the mathematical sense. Still, they do exist. In this essay, I managed to find some in the PubChem database.

Saturday, May 12, 2012

Maximum Common Substructures and fmcs

Here's the place to comment about my posts related to my maximum common substructure algorithm, fmcs tool based on the algorithm, and MCS benchmarking. The relevant essays are: