About this repo:

This repo contains the example data files, and colab notebook links to run docking for single complex and multiple complexes.

1. Data folder contains the protein, and ligand structures for demo run

2. Colab Notebook For Single Complex

3. [Colab Notebook For Multiple Entries] - Work In Progress

Credits: The current version of the colab notebook revised from Brain's work/code. Brian Naughton's work

Refer DiffDock Research Article - for Implementation of DiffDock, state-of-the-art method for molecular docking, by Gabriele Corso*, Hannes Stark*. Please refer Github for DiffDock implmentation code.

Alternate Version of DiffDock:

Interactive Online tool by Simon Duerr

Colab Notebook by Brian Naughton