iPython Notebook to calc physicochemical properties
07 03 16 - Filed in: iPython chemaxon Cheminformatics MOE Rdkit
I've been making increasing use of iPython notebooks, both as a way to perform calculations but also as a way of cataloging the work that I've been doing. One thing I seem to be doing quite regularly is calculating physicochemical properties for libraries of compounds and then creating a trellis of plots to show each of the calculated properties. In the past I've done this with a series of applescripts using several applications. This seemed an ideal task to try out using an iPython notebook.
blog comments powered by Disqus