Cheminformatics and Hotness (or lack thereof)

A few days back I discussed some thoughts on cheminformatics vis a vis bioinformatics, inspired by a review by Aaron Sterling. In that thread, Steven Salzberg made a comment, stating … In my opinion, it is not a “hot” field, though, in part for some of the reasons mentioned in the post – particularly the […]

Cheminformatics – the New World for TCS?

A few weeks back Aaron Sterling posted a review of the Handbook of Cheminformatics Algorithms (in which I have a chapter). Aaron notes … my goal for the project changed from just a review of a book, to an attempt to build a bridge between theoretical computer science and computational chemistry … The review/bridging was […]

CDK & logP Values

Recently, Tony Williams enquired whether there had been any comparisons of the CDK with other tools for the calculation of polar surface area (PSA) and logP. Given that PSA calculations using the fragments defined by Ertl et al are pretty straightforward, it’s not surprising that the CDK implementation matches very well with the ACD Labs […]