Honeycomb clustering in Approved Drugs app: sneak preview

honeycomb1Work is currently underway on a novelty feature that will first be exposed within the Approved Drugs app: honeycomb clustering, which is a greedy visualisation technique that is remarkably effective for examining how a particular chemical structure relates to a collection of compounds. Continue reading

Advertisements

XMDS and dragging content into other Mac apps

xmdsdrag1One of the things that one must become accustomed to when using a Mac regularly is that drag’n’drop is actually an effective way to get real work done. Two main use case scenarios are considered: getting graphics images of molecules into presentation tools (e.g. Pages or Keynote), and getting raw data into another cheminformatics tool (e.g. uploading an SDfile to a browser-based application). Both of these are now functioning in the pre-alpha version of XMDS  (the OS X Molecular DataSheet), which essentially brings it to demo-ready status. Continue reading

Summer conference schedule

I’ve been out of the spotlight for awhile as far as scientific conferences go, but this summer-of-2015 it’s all back in form, with three in a month long window:

If you’re going to be attending any of these, perhaps I will see you there. If not, the materials will be going up on slideshare shortly thereafter…

 

Medicinal Chemistry Toolkit app, now with structures and calculations

mct_structure
The Royal Society’s Medicinal Chemistry Toolkit app has been up on the AppStore since late last year, but a couple days ago it got updated with some major new functionality: an interactive tool that allows a structure to be drawn, and various properties to be calculated from it. If you can’t guess who supplied the sketcher and the structure-derived calculations, you’re probably not a regular on this blog. Continue reading