Noel O'Blog

Profiling code shows where all the runtime is spent. In the case of Open Babel, profiling is a bit awkward due to its use of dynamically-loa...

As described previously , last year I published a paper in J. Phys. Chem. C with Geoff Hutchison on Computational Design and Selection of ...

A much-underused feature of SMILES is the ability to apply 'atom classes' to atoms using a colon (inside square brackets). So, for e...

Following on from Parts I and II , this is the last in a series of posts exploring how journal access statistics provided by Open Access jo...

Because of the relationship between SMILES and SMARTS, there are some fun tricks you can do (for some value of fun). For example, over at th...

In an earlier post , I argued that when developing a predictive QSAR model that non-random division of a QSAR dataset into training and test...

It's Open Access week , so let's see how Ireland (ROI) is shaping up. The good news first. The Government has just this week ann...