Macs in Chemistry

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An interactive RDKit widget for Jupyter: a first pass


This looks like it could be very interesting.

A blog post by Greg Landrum a widget for displaying molecules where you can select atoms and find out which atoms are selected propagating to Python in a Jupyter Notebook.

This is basic, but I think it's a decent start towards something that could be really useful. Interested? Have suggestions (ideally accompanied by code!) on how to improve it? If it looks like this is actually likely to be used, I will figure out how to create a standalone nbwidget out of this and create a separate github repo for it.

Looks like a useful tool for selecting bonds for conformational analysis, selecting bonds for creating a Ramachandran plot, selecting groups for bioisosteric replacement……

Sounds like Greg is looking for input.

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