I’ve been working on a project in which I needed to generate logP values using ChemDraw 12, for thousands of molecules. Since I didn’t have access to the ChemScript module, I needed a way to automate this procedure. After fiddling around with Visual Studio and various debuggers, I came across the Windows Application Testing Using […]
CDKDescUI Updates – DnD & Batch Mode
I’ve put out an updated version (1.0.1) of the CDK descriptor calculator that now supports drag ‘n drop of the input file – just drag an appropriate file onto the UI and the input file text field should be automatically populated. In addition, all file dialogs let OS X users specify a file name manually. […]
CDKDescUI Update
I’ve put out a new version (0.98) of the CDK descriptor calculator interface which uses the latest CDK master and also updates the save dialog for the descriptor selections to let the user specify a file name.
Cheminformatics and R at the EBI
Finally all the paper work is in place for me to visit the EBI in May to run a hands-on workshop on doing cheminformatics in R. This is part of a two day program. On May 17th I will be discussing the use of the rcdk and rpubchem packages, considering a variety of use cases […]
Simple XML Parsing with Clojure
A while back I had started playing with Clojure. It’s always been a spare-time hobby and not having had much spare time I haven’t really gotten as far ahead with it as I’d have liked. I’m still not sure why I like Clojure, but it is fun to code in. My interest was revitalized when […]