tlinnet/wcc_rDock

Try rDock

wcc_rDock

Try rDock

Preparation

Download from pdbbind.org.cn

Register at pdbbind.org.cn

• Download: ID 3 Protein-ligand complexes: The refined set, 593.5MB

Install rDock

http://rdock.sourceforge.net/

This is rDock for Linux. We can build a custom Docker image

• https://hub.docker.com/r/informaticsmatters/rdock/
• https://github.com/InformaticsMatters/rdock_docker

Docker image

source build_Dockerfile.sh

Launch on mybinder

• https://mybinder.org/v2/gh/tlinnet/wcc_rDock/master
• 01_initial_try.ipynb