Visualizing Molecular Structure with Weights & Biases

In this post I'll show you how to use wandb.Molecule, to visualize molecular data with Weights and Biases. Made by Nicholas Bardy using Weights & Biases
Nicholas Bardy

Introduction to wandb.Molecule

🧬 - Introduction to wandb.Molecule

The world has rapidly become a more terrifying place to live in the last few months as the threat of the Corona Virus spreads around the globe. As individuals it is natural to feel helpless at the scale of such a problem; however, rapidly the global community has rallied their efforts to address the set of new problems presented by the novel Corona Virus. From repurposing factories to produce of ventilators, to the mass donations of plasma, people with a broad range of solutions have started to address the pandemic. Already machine learning researchers are finding ways to use this technique to work on solutions for the COVID-19 disease. Machine learning is being used for tasks from generating novel drugs to exploring existing drug for repurposing.

Inspired by this recent work this week we're releasing wandb.Molecule, allowing you to log molecular data in Weights and Biases.

# File types supported: 'pdb', 'pqr', 'mmcif', 'mcif', 'cif', 'sdf', 'sd', 'gro', 'mol2', 'mmtf'
wandb.log({"protein": wandb.Molecule(open("6lu7.pdb"))}

You can find the documentation here

If you are working on any machine learning related efforts for the ongoing COVID-19 pandemic and there are Weights & Biases' features that would help you with your research we would to love to hear from you.

Corona Virus - Rendered in Different Styles

Corona Virus - Rendered in Different Styles