Latest Posts
Fine tuning your Jupyter notebook's displays
One of the nice things about Jupyter notebooks is that some objects come with a more visual and practical representation when you put them at the last line of a cell. For example, RDKit displays an image of the molecule, and pandas displays a pretty table view of the dataframe.
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Conclusion of my GSoC adventure
After 3 months of hard work, I’ve reached the end of my journey as a Google Summer of Code student with MDAnalysis.
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Adding new features to MDAnalysis
This week I’ve been attending my first ever virtual meeting, the International Symposium on Olfaction and Taste (ISOT for short).
While technically this means I didn’t have a lot of time to implement new things, I still managed to get some work done and I hope that you will learn a lot of things from this blog post.
Creating RDKit molecules from MD simulations
Last time, I presented a very simple MDAnalysis to RDKit converter which had quite limited applications. Today, I’m proud to announce that the converter can output an RDKit molecule with bond orders and charges from any type of input accepted by MDAnalysis!
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