Surveying the Opinion of Chemists

As part of a project I was wondering about reports of surveys that collected chemists assessments of differnt things. More specifically, I wasn’t looking for crowd-sourcing efforts for data curation (such as the in the Spectral Game) or data collection. Rather, I was interested in reports where somebody asked a group of chemists what they […]

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 […]

Update to the fingerprint Package

I’ve just uploaded a new version of the fingerprint package (v3.3) to CRAN that implements some ideas described in Nisius and Bajorath. First, the balance method generates “balanced code” fingerprints, which given an input fingerprint of N bits, returns a new fingerprint of 2N bits, such that the bit density is exactly 50%. Second, bit.importance […]