Latest Posts

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!

Read More →

A simple MDAnalysis to RDKit converter

Today, a quick update on my progress with the RDKit converter! It’s already working (with very minor tweaks) for MOL2 files, and any other format that contains bond orders or bond types.

Read More →

From RDKit to the Universe

After almost 2 weeks since my last post, it’s time for me to report on all the cool things I’ve learned and the features I’ve developed so far!

Read More →

Starting GSoC with MDAnalysis

This week I’m starting my Google Summer of Code (GSoC) project with MDAnalysis 😀 The goal of the project is to make RDKit and MDAnalysis interoperable (i.e. you can go back and forth between an RDKit molecule and an MDAnalysis universe).

Read More →