Using Jupyter as an electronic notebook to store and share computational chemistry
This is a recording of the March 2017 Global Health Compound Design meeting. Chris Swain (Cambridge MedChem Consulting) demonstrated using Jupyter, the free iPython notebook, to create computer models and share them with others. Chris' background is in medicinal chemistry and he stresses that he is not a computer programmer but relies on the "cut and paste" approach to coding - Jupyter has an active community that provide many resources, including code snippets that can be pasted into your notebook.
Chris demonstrated three applications:
1. creating a customised view of data from the Open Source Malaria project,
2. calculating physicochemical properties for datasets
3. creating a model of Ames activity
as well as giving instructions for installing the software
Full details of this webinar series are available from the MMV website (www.mmv.org)
